(4aR,8aR)-2-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 542730
• 分子式: C18H28N6O2S
• 平均质量: 392.51892
• 单一同位素质量: 392.19944517
• SMILES: n1c(N2C[C@H]3[C@](CCN(C(=O)N4CCCC4)C3)(CC2)O)cc(nc1SC)N
• Canonical SMILES: CSc1nc(cc(n1)N)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N1CCCC1)O
• InChI: InChI=1S/C18H28N6O2S/c1-27-16-20-14(19)10-15(21-16)23-8-4-18(26)5-9-24(12-13(18)11-23)17(25)22-6-2-3-7-22/h10,13,26H,2-9,11-12H2,1H3,(H2,19,20,21)/t13-,18-/m1/s1
• InChIKey: PEVWHSPVYDVMHF-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-7-(pyrrolidine-1-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-[6-amino-2-(methylthio)pyrimidin-4-yl]-7-(pyrrolidin-1-ylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.386916
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0108331
• LogD (pH = 7.4): 0.32529
• Log P: 0.71400374
• 摩尔折射率: 109.6869 cm^3
• 极化性: 40.495617 Å^3
• 极化表面积: 98.82 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: 1.69
• LOG S: -3.5
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 2