(2R,6R)-4-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 487633
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1n(cc(c1)C(=O)C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)Cc1cc(cn1C)C(=O)C)cccc3
• InChI: InChI=1S/C20H22N2O4/c1-13(23)14-7-15(21(2)8-14)9-22-10-17-16-5-3-4-6-18(16)26-12-20(17,11-22)19(24)25/h3-8,17H,9-12H2,1-2H3,(H,24,25)/t17-,20-/m1/s1
• InChIKey: XXFULBBTAASQDM-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• IUPAC传统名: (2R,6R)-4-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0058804
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1127908
• LogD (pH = 7.4): -1.15077
• Log P: -1.1131474
• 摩尔折射率: 97.2076 cm^3
• 极化性: 37.287018 Å^3
• 极化表面积: 71.77 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: 1.79
• LOG S: -5.38
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 4