6-[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-decahydro-2,7-naphthyridin-2-yl]-3-chloropyridine-2-carboxylic acid

• ChemBase编号: 513863
• 分子式: C17H22ClN3O5
• 平均质量: 383.82668
• 单一同位素质量: 383.1247985
• SMILES: n1c(C(=O)O)c(ccc1N1C[C@H]2[C@](CCN(C2)C(=O)COC)(CC1)O)Cl
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)c1ccc(c(n1)C(=O)O)Cl)O
• InChI: InChI=1S/C17H22ClN3O5/c1-26-10-14(22)21-7-5-17(25)4-6-20(8-11(17)9-21)13-3-2-12(18)15(19-13)16(23)24/h2-3,11,25H,4-10H2,1H3,(H,23,24)/t11-,17-/m1/s1
• InChIKey: BAYOVNCBTNUJJR-PIGZYNQJSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-decahydro-2,7-naphthyridin-2-yl]-3-chloropyridine-2-carboxylic acid
• IUPAC传统名: 6-[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-hexahydro-1H-2,7-naphthyridin-2-yl]-3-chloropyridine-2-carboxylic acid
• 别名: 3-chloro-6-[(4aR*,8aR*)-4a-hydroxy-7-(methoxyacetyl)octahydro-2,7-naphthyridin-2(1H)-yl]pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2072209
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.3667407
• LogD (pH = 7.4): -2.8388896
• Log P: -0.9613035
• 摩尔折射率: 95.2782 cm^3
• 极化性: 36.29953 Å^3
• 极化表面积: 103.2 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: 6
• 质子供体: 2
• Log P: -0.23
• LOG S: -3.11
• 极化表面积: 103.2 Å^2
• 可自由旋转的化学键: 4