(3S,4S)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 819803
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: [C@H]1([C@H](CN(C1)Cc1cnc(N(C)C)cc1)O)N1CCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C16H26N4O/c1-18(2)16-6-5-13(9-17-16)10-19-11-14(15(21)12-19)20-7-3-4-8-20/h5-6,9,14-15,21H,3-4,7-8,10-12H2,1-2H3/t14-,15-/m0/s1
• InChIKey: SGIJCVRPTPFRKQ-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-{[6-(dimethylamino)pyridin-3-yl]methyl}-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 14.185057
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3800993
• LogD (pH = 7.4): -0.81768703
• Log P: 1.0818207
• 摩尔折射率: 86.4097 cm^3
• 极化性: 33.03742 Å^3
• 极化表面积: 42.84 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: 0.13
• LOG S: -0.42
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4