(3S,7S)-5-[6-(dimethylamino)pyridine-3-carbonyl]-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 543698
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: [C@@]12(CN(C(=O)c3cnc(N(C)C)cc3)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2COc2c(C1)cccc2)C(=O)c1ccc(nc1)N(C)C
• InChI: InChI=1S/C21H23N3O4/c1-23(2)18-8-7-15(10-22-18)19(25)24-11-16-12-28-17-6-4-3-5-14(17)9-21(16,13-24)20(26)27/h3-8,10,16H,9,11-13H2,1-2H3,(H,26,27)/t16-,21+/m0/s1
• InChIKey: CORABDCMMABMPM-HRAATJIYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[6-(dimethylamino)pyridine-3-carbonyl]-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-[6-(dimethylamino)pyridine-3-carbonyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-{[6-(dimethylamino)pyridin-3-yl]carbonyl}-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: 3.642652
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.20133808
• LogD (pH = 7.4): -1.2594702
• Log P: 0.7370158
• 摩尔折射率: 104.8423 cm^3
• 极化性: 39.3328 Å^3
• 极化表面积: 82.97 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: 1
• Log P: 2.19
• LOG S: -3.85
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 3