(2R,6R)-4-{[4-(methylcarbamoyl)phenyl]methyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 751795
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1ccc(C(=O)NC)cc1)C(=O)O
• Canonical SMILES: CNC(=O)c1ccc(cc1)CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C21H22N2O4/c1-22-19(24)15-8-6-14(7-9-15)10-23-11-17-16-4-2-3-5-18(16)27-13-21(17,12-23)20(25)26/h2-9,17H,10-13H2,1H3,(H,22,24)(H,25,26)/t17-,21-/m1/s1
• InChIKey: XXFVEDJDSUHPSP-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-{[4-(methylcarbamoyl)phenyl]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-(methylcarbamoyl)phenyl]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-[(methylamino)carbonyl]benzyl}-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0364082
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8234524
• LogD (pH = 7.4): -0.82514423
• Log P: -0.82268727
• 摩尔折射率: 101.2469 cm^3
• 极化性: 38.746243 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 2.0
• LOG S: -3.58
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4