(4aS,8aS)-2-(6,8-dimethylquinolin-4-yl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 339814
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c12c(N3C[C@H]4[C@@](CC3)(CCNC4)O)ccnc1c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(ccn2)N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C19H25N3O/c1-13-9-14(2)18-16(10-13)17(3-6-21-18)22-8-5-19(23)4-7-20-11-15(19)12-22/h3,6,9-10,15,20,23H,4-5,7-8,11-12H2,1-2H3/t15-,19-/m0/s1
• InChIKey: CINSVXXQLXFSAL-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-(6,8-dimethylquinolin-4-yl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-(6,8-dimethylquinolin-4-yl)-octahydro-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-(6,8-dimethylquinolin-4-yl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.389817
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4800007
• LogD (pH = 7.4): -0.86269903
• Log P: 2.0254729
• 摩尔折射率: 93.417 cm^3
• 极化性: 37.05785 Å^3
• 极化表面积: 48.39 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: 2
• Log P: 2.61
• LOG S: -2.69
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 1