[(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 770941
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: N1(c2nc(ncc2CCC)C)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: CCCc1cnc(nc1N1C[C@@H]([C@@H](C1)CN1CCC(CC1)CO)CO)C
• InChI: InChI=1S/C20H34N4O2/c1-3-4-17-9-21-15(2)22-20(17)24-11-18(19(12-24)14-26)10-23-7-5-16(13-25)6-8-23/h9,16,18-19,25-26H,3-8,10-14H2,1-2H3/t18-,19-/m1/s1
• InChIKey: HSFXJSLSPBLQGR-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
• 别名: (1-{[(3R*,4R*)-4-(hydroxymethyl)-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidin-3-yl]methyl}piperidin-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.140553
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3207288
• LogD (pH = 7.4): -0.14367925
• Log P: 1.6005884
• 摩尔折射率: 106.7451 cm^3
• 极化性: 40.29475 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.86
• LOG S: -1.57
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7