1-{[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-propylpyrimidin-4-yl)pyrrolidin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 600310
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: N1(c2nc(nc(c2)C)CCC)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: CCCc1nc(cc(n1)C)N1C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• InChI: InChI=1S/C19H32N4O2/c1-3-4-18-20-14(2)9-19(21-18)23-11-15(16(12-23)13-24)10-22-7-5-17(25)6-8-22/h9,15-17,24-25H,3-8,10-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: KXJOKLPKNFIJOJ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-propylpyrimidin-4-yl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-propylpyrimidin-4-yl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[(3R*,4R*)-4-(hydroxymethyl)-1-(6-methyl-2-propylpyrimidin-4-yl)pyrrolidin-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.981197
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2936702
• LogD (pH = 7.4): -0.4552028
• Log P: 1.1019557
• 摩尔折射率: 101.5033 cm^3
• 极化性: 38.45368 Å^3
• 极化表面积: 72.72 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: 5
• 质子供体: 2
• Log P: 0.19
• LOG S: -0.9
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6