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

• ChemBase编号: 316690
• 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(nc1)C(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C19H32N4O2/c1-14(2)19-20-7-15(8-21-19)9-23-11-16(17(12-23)13-24)10-22-5-3-18(25)4-6-22/h7-8,14,16-18,24-25H,3-6,9-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: DGPSUXLYRFSRPA-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3R,4R)-4-(hydroxymethyl)-1-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[(3R,4R)-4-(hydroxymethyl)-1-[(2-isopropylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl}piperidin-4-ol
• 别名: 1-({(3R*,4R*)-4-(hydroxymethyl)-1-[(2-isopropylpyrimidin-5-yl)methyl]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): -4.5229716
• LogD (pH = 7.4): -1.9663076
• Log P: 0.12085175
• 摩尔折射率: 100.6859 cm^3
• 极化性: 38.91613 Å^3
• 极化表面积: 72.72 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: -1.26
• LOG S: 0.34
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6