(2S,5R,6R)-3,3-dimethyl-7-oxo-6-{2-[(2-oxoimidazolidin-1-yl)amino]-2-phenylacetamido}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

• ChemBase编号: 184006
• 分子式: C19H23N5O5S
• 平均质量: 433.48142
• 单一同位素质量: 433.14198986
• SMILES: N12[C@@H]([C@@H](C1=O)NC(=O)C(NN1C(=O)NCC1)c1ccccc1)SC([C@@H]2C(=O)O)(C)C
• Canonical SMILES: O=C(C(c1ccccc1)NN1CCNC1=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C
• InChI: InChI=1S/C19H23N5O5S/c1-19(2)13(17(27)28)24-15(26)12(16(24)30-19)21-14(25)11(10-6-4-3-5-7-10)22-23-9-8-20-18(23)29/h3-7,11-13,16,22H,8-9H2,1-2H3,(H,20,29)(H,21,25)(H,27,28)/t11?,12-,13+,16-/m1/s1
• InChIKey: GFYATGSRFVCLQC-XQERAMJGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,5R,6R)-3,3-dimethyl-7-oxo-6-{2-[(2-oxoimidazolidin-1-yl)amino]-2-phenylacetamido}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• IUPAC传统名: (2S,5R,6R)-3,3-dimethyl-7-oxo-6-{2-[(2-oxoimidazolidin-1-yl)amino]-2-phenylacetamido}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

登记号

• PubChem SID: 164239916
• PubChem CID: 16395861

理论计算性质

• Acid pKa: 3.525424
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.3068483
• LogD (pH = 7.4): -3.6635082
• Log P: -0.51881194
• 摩尔折射率: 117.3833 cm^3
• 极化性: 41.995056 Å^3
• 极化表面积: 131.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds