1-{[(3R,4R)-4-(hydroxymethyl)-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 533161
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n1c(nc(cc1N1C[C@H]([C@H](C1)CO)CN1CCC(CC1)O)C)N1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)c1cc(C)nc(n1)N1CCCC1
• InChI: InChI=1S/C20H33N5O2/c1-15-10-19(22-20(21-15)24-6-2-3-7-24)25-12-16(17(13-25)14-26)11-23-8-4-18(27)5-9-23/h10,16-18,26-27H,2-9,11-14H2,1H3/t16-,17-/m1/s1
• InChIKey: YTZXQSXJDHKQHZ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3R,4R)-4-(hydroxymethyl)-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[(3R,4R)-4-(hydroxymethyl)-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[(3R*,4R*)-4-(hydroxymethyl)-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.981197
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.357863
• LogD (pH = 7.4): -1.4294136
• Log P: 0.44853982
• 摩尔折射率: 109.5666 cm^3
• 极化性: 40.790024 Å^3
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.69
• LOG S: -1.52
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 5