(3S,7S)-5-[4-(1H-pyrazol-4-yl)butanoyl]-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 486651
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: [C@@]12(CN(C(=O)CCCc3c[nH]nc3)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)CCCc1c[nH]nc1
• InChI: InChI=1S/C20H23N3O4/c24-18(7-3-4-14-9-21-22-10-14)23-11-16-12-27-17-6-2-1-5-15(17)8-20(16,13-23)19(25)26/h1-2,5-6,9-10,16H,3-4,7-8,11-13H2,(H,21,22)(H,25,26)/t16-,20+/m0/s1
• InChIKey: CIWIDIMWGROINR-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[4-(1H-pyrazol-4-yl)butanoyl]-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-[4-(1H-pyrazol-4-yl)butanoyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-[4-(1H-pyrazol-4-yl)butanoyl]-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: 4.0026536
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.17943841
• LogD (pH = 7.4): -1.4678227
• Log P: 1.6062998
• 摩尔折射率: 99.1979 cm^3
• 极化性: 37.96283 Å^3
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.93
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 5