1-{[(3R,4R)-1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 528250
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN2CCC(CC2)O)c(c(nc1N1CCCC1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)c1nc(nc(c1C)C)N1CCCC1
• InChI: InChI=1S/C21H35N5O2/c1-15-16(2)22-21(25-7-3-4-8-25)23-20(15)26-12-17(18(13-26)14-27)11-24-9-5-19(28)6-10-24/h17-19,27-28H,3-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: FUNPNVGRPQYDCZ-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3R,4R)-1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[(3R,4R)-1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[(3R*,4R*)-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4-(hydroxymethyl)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): -3.737762
• LogD (pH = 7.4): -0.7997965
• Log P: 0.9619612
• 摩尔折射率: 114.6078 cm^3
• 极化性: 42.55254 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: 1.15
• LOG S: -2.01
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 5