(4R,5S,6S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid trihydrate

• ChemBase编号: 157542
• 分子式: C17H31N3O8S
• 平均质量: 437.50834
• 单一同位素质量: 437.18318597
• SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]1C[C@H](NC1)C(=O)N(C)C)C(=O)O)[C@@H](C)O.O.O.O
• Canonical SMILES: C[C@H]([C@H]1C(=O)N2[C@@H]1[C@@H](C)C(=C2C(=O)O)S[C@@H]1CN[C@@H](C1)C(=O)N(C)C)O.O.O.O
• InChI: InChI=1S/C17H25N3O5S.3H2O/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4;;;/h7-12,18,21H,5-6H2,1-4H3,(H,24,25);3*1H2/t7-,8-,9+,10+,11-,12-;;;/m1.../s1
• InChIKey: CTUAQTBUVLKNDJ-OBZXMJSBSA-N

名称和登记号

名称

• IUPAC标准名: (4R,5S,6S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid trihydrate
• IUPAC传统名: meropenem trihydrate
• 别名: (1R,5S,6S)-2-[(3S,5S)-5-(dimethylaminocarbonyl)pyrrolidin-3-ylthio]-6-[(R)-1-hydroxyethyl]-1-methylcarbapen-2-em-3-carboxylic acid trihydrate; Meropenem trihydrate

登记号

• CAS号: 119478-56-7
• MDL号: MFCD08600005
• PubChem SID: 162251679
• PubChem CID: 441129

理论计算性质

• Acid pKa: 3.4704194
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.3561654
• LogD (pH = 7.4): -4.3568015
• Log P: -4.353987
• 摩尔折射率: 97.8862 cm^3
• 极化性: 37.879482 Å^3
• 极化表面积: 110.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319
• GHS警示性声明: P305 + P351 + P338

产品相关信息

• 级别: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C17H25N3O5S · 3H2O

详细说明

Sigma Aldrich - 32460

Biochem/physiol Actions
Meropenem trihydrate is an ultra-broad spectrum beta-lactam antibiotic active against both Gram-positive and Gram-negative bacteria.
法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC