(4aR,8aR)-7-[(3-chlorophenyl)methyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 443253
• 分子式: C18H26ClN3O2
• 平均质量: 351.87094
• 单一同位素质量: 351.17135477
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C2)Cc1cc(Cl)ccc1)O
• Canonical SMILES: Clc1cccc(c1)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N(C)C)O
• InChI: InChI=1S/C18H26ClN3O2/c1-20(2)17(23)22-9-7-18(24)6-8-21(12-15(18)13-22)11-14-4-3-5-16(19)10-14/h3-5,10,15,24H,6-9,11-13H2,1-2H3/t15-,18-/m1/s1
• InChIKey: FKMRMSFZWRSYFU-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388442
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.282574
• LogD (pH = 7.4): 0.4500174
• Log P: 1.0021219
• 摩尔折射率: 96.3682 cm^3
• 极化性: 37.332314 Å^3
• 极化表面积: 47.02 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: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.25
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 2