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

• ChemBase编号: 857283
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: N1(c2nc(C3CCCC3)ccn2)C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C17H26N4O/c22-16-12-21(11-15(16)20-9-3-4-10-20)17-18-8-7-14(19-17)13-5-1-2-6-13/h7-8,13,15-16,22H,1-6,9-12H2/t15-,16-/m0/s1
• InChIKey: XCZGOEGEGBQABW-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.165361
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5739984
• LogD (pH = 7.4): 1.1740106
• Log P: 2.3192182
• 摩尔折射率: 87.5134 cm^3
• 极化性: 33.4991 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: 2.4
• LOG S: -2.45
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3