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

• ChemBase编号: 858684
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: N1(c2nc(ncc2CCC)C)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: CCCc1cnc(nc1N1C[C@H]([C@H](C1)CO)CN1CCC(CC1)O)C
• InChI: InChI=1S/C19H32N4O2/c1-3-4-15-9-20-14(2)21-19(15)23-11-16(17(12-23)13-24)10-22-7-5-18(25)6-8-22/h9,16-18,24-25H,3-8,10-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: XDFBHCLLUVMEBR-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 0.19
• LOG S: -0.9

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.981197
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5927322
• LogD (pH = 7.4): -0.31352648
• Log P: 1.172304
• 摩尔折射率: 101.9271 cm^3
• 极化性: 38.454906 Å^3
• 极化表面积: 72.72 Å^2