(4aS,8aS)-2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 706636
• 分子式: C13H20ClN5O
• 平均质量: 297.7838
• 单一同位素质量: 297.13563797
• SMILES: c1(nc(nc(c1Cl)C)N)N1C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: Nc1nc(N2CC[C@@]3([C@H](C2)CNCC3)O)c(c(n1)C)Cl
• InChI: InChI=1S/C13H20ClN5O/c1-8-10(14)11(18-12(15)17-8)19-5-3-13(20)2-4-16-6-9(13)7-19/h9,16,20H,2-7H2,1H3,(H2,15,17,18)/t9-,13-/m0/s1
• InChIKey: LRECPABDXNPPPG-ZANVPECISA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-octahydro-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388477
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.529516
• LogD (pH = 7.4): -2.211263
• Log P: 0.09719755
• 摩尔折射率: 80.4338 cm^3
• 极化性: 29.941786 Å^3
• 极化表面积: 87.3 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: 4
• 质子供体: 3
• Log P: 1.32
• LOG S: -1.49
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 1