4-{[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-decahydro-2,7-naphthyridin-2-yl]methyl}benzoic acid

• ChemBase编号: 645353
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: [C@H]12[C@](CCN(C1)C(=O)COC)(CCN(C2)Cc1ccc(C(=O)O)cc1)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1ccc(cc1)C(=O)O)O
• InChI: InChI=1S/C19H26N2O5/c1-26-13-17(22)21-9-7-19(25)6-8-20(11-16(19)12-21)10-14-2-4-15(5-3-14)18(23)24/h2-5,16,25H,6-13H2,1H3,(H,23,24)/t16-,19-/m1/s1
• InChIKey: XDYCVRHPOBLOFP-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-decahydro-2,7-naphthyridin-2-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-hexahydro-1H-2,7-naphthyridin-2-yl]methyl}benzoic acid
• 别名: 4-{[(4aR*,8aR*)-4a-hydroxy-7-(methoxyacetyl)octahydro-2,7-naphthyridin-2(1H)-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.68282
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.961883
• LogD (pH = 7.4): -2.9792943
• Log P: -2.9588091
• 摩尔折射率: 96.8029 cm^3
• 极化性: 37.3818 Å^3
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.13
• LOG S: -3.26
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 5