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

• ChemBase编号: 669716
• 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)c3c([nH]cc3)C)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: Cc1[nH]ccc1C(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C19H20N2O4/c1-12-15(6-7-20-12)17(22)21-9-14-10-25-16-5-3-2-4-13(16)8-19(14,11-21)18(23)24/h2-7,14,20H,8-11H2,1H3,(H,23,24)/t14-,19+/m0/s1
• InChIKey: KESRBJLXUBYDAM-IFXJQAMLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(2-methyl-1H-pyrrole-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-(2-methyl-1H-pyrrole-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-[(2-methyl-1H-pyrrol-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: 4.0843673
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.37160355
• LogD (pH = 7.4): -1.3084253
• Log P: 1.8002768
• 摩尔折射率: 92.1656 cm^3
• 极化性: 34.88546 Å^3
• 极化表面积: 82.63 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: 2
• Log P: 1.36
• LOG S: -2.84
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 2