(3S,4S)-1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 425502
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: [C@H]1([C@H](CN(C1)Cc1cnc(nc1)NCc1ccccc1)O)N1CCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C20H27N5O/c26-19-15-24(14-18(19)25-8-4-5-9-25)13-17-11-22-20(23-12-17)21-10-16-6-2-1-3-7-16/h1-3,6-7,11-12,18-19,26H,4-5,8-10,13-15H2,(H,21,22,23)/t18-,19-/m0/s1
• InChIKey: MWRVGDVGZCZEJX-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-{[2-(benzylamino)pyrimidin-5-yl]methyl}-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 14.050376
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7402484
• LogD (pH = 7.4): -0.2079232
• Log P: 1.5495187
• 摩尔折射率: 105.2412 cm^3
• 极化性: 39.899372 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.72
• LOG S: -1.38
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 6