(4aS,8aS)-2-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-decahydroisoquinolin-4a-ol

• ChemBase编号: 317221
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c12c(N3C[C@H]4[C@](CC3)(O)CCCC4)ncnc1nc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C18H24N4O/c1-12-9-13(2)21-16-15(12)17(20-11-19-16)22-8-7-18(23)6-4-3-5-14(18)10-22/h9,11,14,23H,3-8,10H2,1-2H3/t14-,18-/m0/s1
• InChIKey: CMHADNZVGVHQKV-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-decahydroisoquinolin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-octahydroisoquinolin-4a-ol
• 别名: (4aS*,8aS*)-2-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)octahydroisoquinolin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.470351
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4526803
• LogD (pH = 7.4): 2.4609067
• Log P: 2.4610126
• 摩尔折射率: 92.6929 cm^3
• 极化性: 34.883675 Å^3
• 极化表面积: 62.14 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: 1
• Log P: 2.01
• LOG S: -3.19
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 1