(4aR,8aR)-7-(3-chloro-4-methylbenzoyl)-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 363221
• 分子式: C19H26ClN3O3
• 平均质量: 379.88104
• 单一同位素质量: 379.16626939
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@@](CCN(C(=O)c3cc(c(cc3)C)Cl)C2)(CC1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1ccc(c(c1)Cl)C)O)N(C)C
• InChI: InChI=1S/C19H26ClN3O3/c1-13-4-5-14(10-16(13)20)17(24)22-8-6-19(26)7-9-23(12-15(19)11-22)18(25)21(2)3/h4-5,10,15,26H,6-9,11-12H2,1-3H3/t15-,19-/m1/s1
• InChIKey: IMFNBNQDUPMWHL-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.386757
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.87213856
• LogD (pH = 7.4): 0.8721389
• Log P: 0.872139
• 摩尔折射率: 101.7385 cm^3
• 极化性: 38.6112 Å^3
• 极化表面积: 64.09 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: 1.48
• LOG S: -3.23
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 1