[(3R,4R)-1-(2-methylpyrimidin-4-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 333261
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: N1(c2nc(ncc2)C)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)c1ccnc(n1)C
• InChI: InChI=1S/C15H24N4O/c1-12-16-5-4-15(17-12)19-9-13(14(10-19)11-20)8-18-6-2-3-7-18/h4-5,13-14,20H,2-3,6-11H2,1H3/t13-,14-/m1/s1
• InChIKey: BVPUNTLDFDZSFR-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3835895
• LogD (pH = 7.4): -1.2278167
• Log P: 0.86574155
• 摩尔折射率: 81.5006 cm^3
• 极化性: 30.543262 Å^3
• 极化表面积: 52.49 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: 4
• 质子供体: 1
• Log P: -0.05
• LOG S: -0.16
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4