(3S,4R)-3-ethyl-4-methyl-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-ol

• ChemBase编号: 561078
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: n1c(nc(cc1N1C[C@@H]([C@@](CC1)(O)C)CC)C)N1CCCC1
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)c1cc(C)nc(n1)N1CCCC1
• InChI: InChI=1S/C17H28N4O/c1-4-14-12-21(10-7-17(14,3)22)15-11-13(2)18-16(19-15)20-8-5-6-9-20/h11,14,22H,4-10,12H2,1-3H3/t14-,17+/m0/s1
• InChIKey: MCYAZHDCDPSPKZ-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-4-methyl-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-4-methyl-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-4-methyl-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708243
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86605597
• LogD (pH = 7.4): 2.1651132
• Log P: 2.5987628
• 摩尔折射率: 91.3514 cm^3
• 极化性: 33.837147 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.47
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3