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

• ChemBase编号: 557715
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCC(CC1)O)Cc1cnc(N(C)C)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C19H32N4O2/c1-21(2)19-4-3-15(9-20-19)10-23-12-16(17(13-23)14-24)11-22-7-5-18(25)6-8-22/h3-4,9,16-18,24-25H,5-8,10-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: JCVFXBNQSDGPGT-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9814825
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.25176
• LogD (pH = 7.4): -2.5402162
• Log P: -0.22822298
• 摩尔折射率: 102.781 cm^3
• 极化性: 39.181076 Å^3
• 极化表面积: 63.07 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: -0.68
• LOG S: -0.15
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 6