[(3R,4R)-1-(5,6-dimethylpyrimidin-4-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 397607
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: N1(c2c(c(ncn2)C)C)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)c1ncnc(c1C)C
• InChI: InChI=1S/C16H26N4O/c1-12-13(2)17-11-18-16(12)20-8-14(15(9-20)10-21)7-19-5-3-4-6-19/h11,14-15,21H,3-10H2,1-2H3/t14-,15-/m1/s1
• InChIKey: DCHGNEYUYJUJKO-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5,6-dimethylpyrimidin-4-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5,6-dimethylpyrimidin-4-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(5,6-dimethylpyrimidin-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): -2.9362638
• LogD (pH = 7.4): -1.2155776
• Log P: 0.85707176
• 摩尔折射率: 86.5089 cm^3
• 极化性: 32.306515 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: 0.59
• LOG S: -0.81
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4