(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[2-(2H5)phenyl(2H2)acetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; 1-ethylpiperidine

• ChemBase编号: 157198
• 分子式: C23H33N3O4S
• 平均质量: 447.59082
• 单一同位素质量: 447.21917755
• SMILES: c1ccc(cc1)CC(=O)N[C@H]1[C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)O.CCN1CCCCC1
• Canonical SMILES: O=C(Cc1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C.CCN1CCCCC1
• InChI: InChI=1S/C16H18N2O4S.C7H15N/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-2-8-6-4-3-5-7-8/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);2-7H2,1H3/t11-,12+,14-;/m1./s1
• InChIKey: KLNSFLVJJKLEDK-LQDWTQKMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[2-(^2H₅)phenyl(^2H₂)acetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; 1-ethylpiperidine
• IUPAC传统名: (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[2-(^2H₅)phenyl(^2H₂)acetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; N-ethylpiperidine
• 别名: 苄青霉素-d7 N-乙基哌啶鎓盐; 青霉素 G-d7 N-乙基哌啶鎓盐; Benzylpenicilline-d7 N-ethylpiperidinium salt; Penicillin G-d7 N-ethylpiperidinium salt

登记号

• CAS号: 1217445-37-8
• MDL号: MFCD11975224
• PubChem SID: 162251335
• PubChem CID: 71312421

理论计算性质

• Acid pKa: 3.5292811
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8828292
• LogD (pH = 7.4): -2.2857618
• Log P: 1.080678
• 摩尔折射率: 84.5278 cm^3
• 极化性: 33.37012 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 质量偏移: M+7

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 级别: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C23D7H26N3O4S

详细说明

Sigma Aldrich - 32985

法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC