1-[(4aR,8aR)-4a-hydroxy-7-(8-methoxy-4-methylquinolin-2-yl)-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 758710
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: n1c(N2C[C@H]3[C@@](CC2)(CCN(C3)C(=O)COC)O)cc(c2c1c(OC)ccc2)C
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)c1cc(C)c2c(n1)c(OC)ccc2)O
• InChI: InChI=1S/C22H29N3O4/c1-15-11-19(23-21-17(15)5-4-6-18(21)29-3)24-9-7-22(27)8-10-25(13-16(22)12-24)20(26)14-28-2/h4-6,11,16,27H,7-10,12-14H2,1-3H3/t16-,22-/m1/s1
• InChIKey: CZMYLLSXHXIRDO-OPAMFIHVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-4a-hydroxy-7-(8-methoxy-4-methylquinolin-2-yl)-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-4a-hydroxy-7-(8-methoxy-4-methylquinolin-2-yl)-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-(methoxyacetyl)-7-(8-methoxy-4-methylquinolin-2-yl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.44
• 极化表面积: 75.13 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.387047
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3039637
• LogD (pH = 7.4): 1.3835403
• Log P: 1.3846585
• 摩尔折射率: 111.1718 cm^3
• 极化性: 43.679688 Å^3
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 4