[(3R,4R)-4-(azepan-1-ylmethyl)-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 479958
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: N1(c2nc(ncc2CCC)C)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: CCCc1cnc(nc1N1C[C@H]([C@H](C1)CO)CN1CCCCCC1)C
• InChI: InChI=1S/C20H34N4O/c1-3-8-17-11-21-16(2)22-20(17)24-13-18(19(14-24)15-25)12-23-9-6-4-5-7-10-23/h11,18-19,25H,3-10,12-15H2,1-2H3/t18-,19-/m1/s1
• InChIKey: IWXBOJODXFWOKJ-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-(azepan-1-ylmethyl)-1-(2-methyl-5-propylpyrimidin-4-yl)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): -1.0955818
• LogD (pH = 7.4): 0.6259723
• Log P: 3.0465052
• 摩尔折射率: 104.9458 cm^3
• 极化性: 39.673695 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -2.94
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6