(3S,4S)-1-(6-methyl-2-propylpyrimidin-4-yl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 602891
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: N1(c2nc(nc(c2)C)CCC)C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: CCCc1nc(C)cc(n1)N1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C16H26N4O/c1-3-6-15-17-12(2)9-16(18-15)20-10-13(14(21)11-20)19-7-4-5-8-19/h9,13-14,21H,3-8,10-11H2,1-2H3/t13-,14-/m0/s1
• InChIKey: CEFZUFWDTOIMAW-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(6-methyl-2-propylpyrimidin-4-yl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(6-methyl-2-propylpyrimidin-4-yl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-(6-methyl-2-propylpyrimidin-4-yl)-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 14.1682005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6343489
• LogD (pH = 7.4): 0.9807544
• Log P: 2.28533
• 摩尔折射率: 85.132 cm^3
• 极化性: 32.305542 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -2.12
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4