(3S,4S)-1-(4-cyclopentylpyrimidin-2-yl)-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 559805
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: N1(c2nc(C3CCCC3)ccn2)C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C18H28N4O/c23-17-13-22(12-16(17)21-10-4-1-5-11-21)18-19-9-8-15(20-18)14-6-2-3-7-14/h8-9,14,16-17,23H,1-7,10-13H2/t16-,17-/m0/s1
• InChIKey: CFFODZNJLJFMNR-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(4-cyclopentylpyrimidin-2-yl)-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(4-cyclopentylpyrimidin-2-yl)-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(4-cyclopentylpyrimidin-2-yl)-4-piperidin-1-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.165357
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.032298066
• LogD (pH = 7.4): 1.7327551
• Log P: 2.7637868
• 摩尔折射率: 92.1144 cm^3
• 极化性: 35.339928 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: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.03
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3