(10S)-5-chloro-8-methyl-17-oxo-1-azatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,11,13,15-hexaene-15-carboxylic acid

• ChemBase编号: 189151
• 分子式: C18H14ClNO3
• 平均质量: 327.76166
• 单一同位素质量: 327.06622099
• SMILES: N12C(=O)c3c([C@@H]1CC(c1c2ccc(c1)Cl)C)cccc3C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)C(C)C[C@@H]1N2C(=O)c2c1cccc2C(=O)O
• InChI: InChI=1S/C18H14ClNO3/c1-9-7-15-11-3-2-4-12(18(22)23)16(11)17(21)20(15)14-6-5-10(19)8-13(9)14/h2-6,8-9,15H,7H2,1H3,(H,22,23)/t9?,15-/m0/s1
• InChIKey: PYHHWEGRVRNGQT-POGJTHQKSA-N

名称和登记号

名称

• IUPAC标准名: (10S)-5-chloro-8-methyl-17-oxo-1-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-2(7),3,5,11,13,15-hexaene-15-carboxylic acid
• IUPAC传统名: (10S)-5-chloro-8-methyl-17-oxo-1-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-2(7),3,5,11,13,15-hexaene-15-carboxylic acid

登记号

• PubChem SID: 164245061
• PubChem CID: 16397261

理论计算性质

• Acid pKa: 2.8556738
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1811672
• LogD (pH = 7.4): 0.28387746
• Log P: 3.773295
• 摩尔折射率: 87.4524 cm^3
• 极化性: 33.050617 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Rare Derivatives of Natural Compounds