[(3R,4R)-1-(2,6-dimethylpyrimidine-4-carbonyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 675384
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C17H26N4O2/c1-12-7-16(19-13(2)18-12)17(23)21-9-14(15(10-21)11-22)8-20-5-3-4-6-20/h7,14-15,22H,3-6,8-11H2,1-2H3/t14-,15-/m1/s1
• InChIKey: FTORHBMCORUJLZ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2,6-dimethylpyrimidine-4-carbonyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2,6-dimethylpyrimidine-4-carbonyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(2,6-dimethylpyrimidin-4-yl)carbonyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5637984
• LogD (pH = 7.4): -2.0852003
• Log P: -0.12635043
• 摩尔折射率: 89.8498 cm^3
• 极化性: 34.027233 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.33
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4