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

• ChemBase编号: 586612
• 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)c3cc(c(nc3)C)C)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2COc2c(C1)cccc2)C(=O)c1cnc(c(c1)C)C
• InChI: InChI=1S/C21H22N2O4/c1-13-7-16(9-22-14(13)2)19(24)23-10-17-11-27-18-6-4-3-5-15(18)8-21(17,12-23)20(25)26/h3-7,9,17H,8,10-12H2,1-2H3,(H,25,26)/t17-,21+/m0/s1
• InChIKey: MDSPOGVXRYMBGM-LAUBAEHRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(5,6-dimethylpyridine-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-(5,6-dimethylpyridine-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-[(5,6-dimethylpyridin-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: 3.7125268
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21095358
• LogD (pH = 7.4): -1.296275
• Log P: 0.8063394
• 摩尔折射率: 99.7329 cm^3
• 极化性: 38.03184 Å^3
• 极化表面积: 79.73 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: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.68
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 2