(3R,5R)-5-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 817775
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c1(N2CCN(C(=O)[C@@H]3NC[C@@H](C3)O)CC2)nc(cc(n1)C)C
• Canonical SMILES: O[C@H]1CN[C@H](C1)C(=O)N1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C15H23N5O2/c1-10-7-11(2)18-15(17-10)20-5-3-19(4-6-20)14(22)13-8-12(21)9-16-13/h7,12-13,16,21H,3-6,8-9H2,1-2H3/t12-,13-/m1/s1
• InChIKey: MLJINBGGBQMQNZ-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-5-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,5R)-5-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]pyrrolidin-3-ol
• 别名: (3R,5R)-5-{[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]carbonyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.826189
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.055697
• LogD (pH = 7.4): -2.5842993
• Log P: -0.84817374
• 摩尔折射率: 83.3397 cm^3
• 极化性: 31.711721 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.27
• LOG S: -2.51
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 2