(3S,7S)-5-(1-methyl-1H-pyrrole-2-carbonyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 453163
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: [C@@]12(CN(C(=O)c3n(ccc3)C)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: Cn1cccc1C(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C19H20N2O4/c1-20-8-4-6-15(20)17(22)21-10-14-11-25-16-7-3-2-5-13(16)9-19(14,12-21)18(23)24/h2-8,14H,9-12H2,1H3,(H,23,24)/t14-,19+/m0/s1
• InChIKey: NEOFBBSATUTMFH-IFXJQAMLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(1-methyl-1H-pyrrole-2-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-(1-methylpyrrole-2-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-[(1-methyl-1H-pyrrol-2-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: 4.059745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29217714
• LogD (pH = 7.4): -1.3794148
• Log P: 1.7443926
• 摩尔折射率: 91.7901 cm^3
• 极化性: 34.882256 Å^3
• 极化表面积: 71.77 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: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.53
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 2