(3S,7S)-5-cyclopentanecarbonyl-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 313427
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: [C@@]12(CN(C(=O)C3CCCC3)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O)C1CCCC1
• InChI: InChI=1S/C19H23NO4/c21-17(13-5-1-2-6-13)20-10-15-11-24-16-8-4-3-7-14(16)9-19(15,12-20)18(22)23/h3-4,7-8,13,15H,1-2,5-6,9-12H2,(H,22,23)/t15-,19+/m0/s1
• InChIKey: MKXPJPZVZDUUQO-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-cyclopentanecarbonyl-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• IUPAC传统名: (3S,7S)-5-cyclopentanecarbonyl-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-(cyclopentylcarbonyl)-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a(10H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2085032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0249263
• LogD (pH = 7.4): -0.692078
• Log P: 2.3355904
• 摩尔折射率: 88.1878 cm^3
• 极化性: 34.499092 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.29
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2