(4aR,8aR)-7-(7-chloroquinolin-4-yl)-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 434893
• 分子式: C20H25ClN4O2
• 平均质量: 388.8911
• 单一同位素质量: 388.16660374
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(c1c3c(cc(cc3)Cl)ncc1)C2)O
• Canonical SMILES: Clc1ccc2c(c1)nccc2N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N(C)C)O
• InChI: InChI=1S/C20H25ClN4O2/c1-23(2)19(26)25-10-7-20(27)6-9-24(12-14(20)13-25)18-5-8-22-17-11-15(21)3-4-16(17)18/h3-5,8,11,14,27H,6-7,9-10,12-13H2,1-2H3/t14-,20-/m1/s1
• InChIKey: RDEQFYKICURHSQ-JLTOFOAXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.387061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13597377
• LogD (pH = 7.4): 1.1288211
• Log P: 1.3264236
• 摩尔折射率: 106.1754 cm^3
• 极化性: 41.705948 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.34
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 1