[(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-(6-methoxypyrimidin-4-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 608586
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: N1(c2cc(ncn2)OC)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)c1ncnc(c1)OC
• InChI: InChI=1S/C17H28N4O3/c1-24-17-6-16(18-12-19-17)21-8-14(15(9-21)11-23)7-20-4-2-13(10-22)3-5-20/h6,12-15,22-23H,2-5,7-11H2,1H3/t14-,15-/m1/s1
• InChIKey: FDAIPFZTMNYSPD-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-(6-methoxypyrimidin-4-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-(6-methoxypyrimidin-4-yl)pyrrolidin-3-yl]methanol
• 别名: (1-{[(3R*,4R*)-4-(hydroxymethyl)-1-(6-methoxypyrimidin-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: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.259323
• LogD (pH = 7.4): -1.6426525
• Log P: 0.021929326
• 摩尔折射率: 94.6542 cm^3
• 极化性: 35.626915 Å^3
• 极化表面积: 81.95 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: 6
• 质子供体: 2
• Log P: -0.13
• LOG S: -0.53
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 6