(2R,6R)-4-cyclohexyl-11-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 588833
• 分子式: C19H25NO4
• 平均质量: 331.4061
• 单一同位素质量: 331.17835829
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)C1CCCCC1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C19H25NO4/c1-23-14-7-8-15-16-10-20(13-5-3-2-4-6-13)11-19(16,18(21)22)12-24-17(15)9-14/h7-9,13,16H,2-6,10-12H2,1H3,(H,21,22)/t16-,19-/m1/s1
• InChIKey: UWXGEXSGTGTOMA-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-cyclohexyl-11-methoxy-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-cyclohexyl-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-cyclohexyl-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1809788
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.018566921
• LogD (pH = 7.4): 0.020212896
• Log P: 0.02021496
• 摩尔折射率: 90.1366 cm^3
• 极化性: 35.479336 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.71
• LOG S: -6.86
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3