(3S,7S)-5-(6-methyl-4-oxo-1,4-dihydropyridine-3-carbonyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 763727
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: [C@@]12(CN(C(=O)c3c(=O)cc([nH]c3)C)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2COc2c(C1)cccc2)C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C20H20N2O5/c1-12-6-16(23)15(8-21-12)18(24)22-9-14-10-27-17-5-3-2-4-13(17)7-20(14,11-22)19(25)26/h2-6,8,14H,7,9-11H2,1H3,(H,21,23)(H,25,26)/t14-,20+/m0/s1
• InChIKey: WUPAXIOLHLAJGL-VBKZILBWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(6-methyl-4-oxo-1,4-dihydropyridine-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-methyl-4-oxo-1H-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-methyl-4-oxo-1,4-dihydropyridin-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: 3.9213474
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6320744
• LogD (pH = 7.4): -2.2493792
• Log P: 0.9530701
• 摩尔折射率: 98.4527 cm^3
• 极化性: 37.100456 Å^3
• 极化表面积: 95.94 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: 2
• Log P: 0.63
• LOG S: -2.42
• 极化表面积: 99.7 Å^2
• 可自由旋转的化学键: 2