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

• ChemBase编号: 845107
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO)Cc1cnc(nc1)C(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C20H34N4O2/c1-15(2)20-21-7-17(8-22-20)9-24-11-18(19(12-24)14-26)10-23-5-3-16(13-25)4-6-23/h7-8,15-16,18-19,25-26H,3-6,9-14H2,1-2H3/t18-,19-/m1/s1
• InChIKey: DROMDGNCDJZUMI-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-(propan-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-[(2-isopropylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: [1-({(3R*,4R*)-4-(hydroxymethyl)-1-[(2-isopropylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.1409645
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.192573
• LogD (pH = 7.4): -1.770332
• Log P: 0.5491362
• 摩尔折射率: 105.5039 cm^3
• 极化性: 40.757187 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: 6
• 质子供体: 2
• Log P: -0.59
• LOG S: -0.33
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7