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

• ChemBase编号: 558856
• 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(N(C)C)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C20H34N4O2/c1-22(2)20-4-3-17(9-21-20)10-24-12-18(19(13-24)15-26)11-23-7-5-16(14-25)6-8-23/h3-4,9,16,18-19,25-26H,5-8,10-15H2,1-2H3/t18-,19-/m1/s1
• InChIKey: GAVRPWJYDNIXHS-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-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): -4.8876424
• LogD (pH = 7.4): -2.2949944
• Log P: 0.23237777
• 摩尔折射率: 107.599 cm^3
• 极化性: 41.02277 Å^3
• 极化表面积: 63.07 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: -0.01
• LOG S: -0.83
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 7