(4aS,8aS)-2-(6-aminopyrimidin-4-yl)-7-(1-methylcyclopentanecarbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 559884
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C(=O)C2(C)CCCC2)C[C@H]2[C@@](CC1)(CCN(c1cc(ncn1)N)C2)O
• Canonical SMILES: Nc1ncnc(c1)N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)C1(C)CCCC1)O
• InChI: InChI=1S/C19H29N5O2/c1-18(4-2-3-5-18)17(25)24-9-7-19(26)6-8-23(11-14(19)12-24)16-10-15(20)21-13-22-16/h10,13-14,26H,2-9,11-12H2,1H3,(H2,20,21,22)/t14-,19-/m0/s1
• InChIKey: FAWHPJKWIDRMMA-LIRRHRJNSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-(6-aminopyrimidin-4-yl)-7-(1-methylcyclopentanecarbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-(6-aminopyrimidin-4-yl)-7-(1-methylcyclopentanecarbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-(6-aminopyrimidin-4-yl)-7-[(1-methylcyclopentyl)carbonyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.387051
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4243815
• LogD (pH = 7.4): 0.89647686
• Log P: 1.1123444
• 摩尔折射率: 102.0731 cm^3
• 极化性: 38.099533 Å^3
• 极化表面积: 95.58 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: 4
• 质子供体: 2
• Log P: 1.41
• LOG S: -3.02
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 2