(4aR,8aR)-4a-hydroxy-7-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 655104
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(nc2c(cc1CO)cccc2C)N1C[C@H]2[C@@](CC1)(CCN(C(=O)N(C)C)C2)O
• Canonical SMILES: OCc1cc2cccc(c2nc1N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N(C)C)O)C
• InChI: InChI=1S/C22H30N4O3/c1-15-5-4-6-16-11-17(14-27)20(23-19(15)16)25-9-7-22(29)8-10-26(13-18(22)12-25)21(28)24(2)3/h4-6,11,18,27,29H,7-10,12-14H2,1-3H3/t18-,22-/m1/s1
• InChIKey: BOKPBKIVEDBIHY-XMSQKQJNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4a-hydroxy-7-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-4a-hydroxy-7-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-4a-hydroxy-7-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.210086
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.80173975
• LogD (pH = 7.4): 1.0583698
• Log P: 1.0629082
• 摩尔折射率: 113.5412 cm^3
• 极化性: 44.057217 Å^3
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.54
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 2