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

• ChemBase编号: 778834
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: [C@H]1([C@H](CN(C1)Cc1cnc(nc1)c1ncccc1)O)N1CCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C18H23N5O/c24-17-13-22(12-16(17)23-7-3-4-8-23)11-14-9-20-18(21-10-14)15-5-1-2-6-19-15/h1-2,5-6,9-10,16-17,24H,3-4,7-8,11-13H2/t16-,17-/m0/s1
• InChIKey: QXJPLVPZRHLEII-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.185013
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.240978
• LogD (pH = 7.4): -0.5955384
• Log P: 1.1152803
• 摩尔折射率: 103.371 cm^3
• 极化性: 36.715744 Å^3
• 极化表面积: 65.38 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: 6
• 质子供体: 1
• Log P: -0.04
• LOG S: -0.53
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4