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

• ChemBase编号: 486553
• 分子式: C21H22N2O5
• 平均质量: 382.40978
• 单一同位素质量: 382.15287181
• SMILES: [C@@]12(CN(C(=O)CCn3c(=O)cccc3)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)CCn1ccccc1=O
• InChI: InChI=1S/C21H22N2O5/c24-18-7-3-4-9-22(18)10-8-19(25)23-12-16-13-28-17-6-2-1-5-15(17)11-21(16,14-23)20(26)27/h1-7,9,16H,8,10-14H2,(H,26,27)/t16-,21+/m0/s1
• InChIKey: LGESSVIUWARQEM-HRAATJIYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[3-(2-oxo-1,2-dihydropyridin-1-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-(2-oxopyridin-1-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-(2-oxopyridin-1(2H)-yl)propanoyl]-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: 3.978058
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.68502796
• LogD (pH = 7.4): -2.3259864
• Log P: 0.84553665
• 摩尔折射率: 102.6689 cm^3
• 极化性: 38.933167 Å^3
• 极化表面积: 87.15 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: 1.56
• LOG S: -3.32
• 极化表面积: 88.84 Å^2
• 可自由旋转的化学键: 4