(3S,7S)-5-[3-(methylcarbamoyl)pyridin-2-yl]-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 551945
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: [C@@]12(CN(c3c(C(=O)NC)cccn3)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: CNC(=O)c1cccnc1N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C20H21N3O4/c1-21-18(24)15-6-4-8-22-17(15)23-10-14-11-27-16-7-3-2-5-13(16)9-20(14,12-23)19(25)26/h2-8,14H,9-12H2,1H3,(H,21,24)(H,25,26)/t14-,20+/m0/s1
• InChIKey: IJLWAHUIIVCENR-VBKZILBWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[3-(methylcarbamoyl)pyridin-2-yl]-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-(methylcarbamoyl)pyridin-2-yl]-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-[(methylamino)carbonyl]pyridin-2-yl}-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: 3.7956746
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.094606824
• LogD (pH = 7.4): -1.3994346
• Log P: 0.49099663
• 摩尔折射率: 99.9456 cm^3
• 极化性: 37.500305 Å^3
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.31
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 3