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

• ChemBase编号: 588652
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: [C@@]12(CN(C(=O)CCc3ccncc3)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)CCc1ccncc1
• InChI: InChI=1S/C21H22N2O4/c24-19(6-5-15-7-9-22-10-8-15)23-12-17-13-27-18-4-2-1-3-16(18)11-21(17,14-23)20(25)26/h1-4,7-10,17H,5-6,11-14H2,(H,25,26)/t17-,21+/m0/s1
• InChIKey: HAQLSAXJHDGBBK-LAUBAEHRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[3-(pyridin-4-yl)propanoyl]-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-[3-(pyridin-4-yl)propanoyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-(3-pyridin-4-ylpropanoyl)-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: 3.896761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2814066
• LogD (pH = 7.4): -1.3168269
• Log P: 0.77453995
• 摩尔折射率: 98.7526 cm^3
• 极化性: 38.391308 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.61
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4