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

• ChemBase编号: 338693
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN2CCC(CC2)O)cc(nc1c1ccccc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)c1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C22H30N4O2/c1-16-11-21(24-22(23-16)17-5-3-2-4-6-17)26-13-18(19(14-26)15-27)12-25-9-7-20(28)8-10-25/h2-6,11,18-20,27-28H,7-10,12-15H2,1H3/t18-,19-/m1/s1
• InChIKey: RUAGPMHBXULNOU-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.981197
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9954828
• LogD (pH = 7.4): 0.38395688
• Log P: 1.8760862
• 摩尔折射率: 123.0621 cm^3
• 极化性: 43.278507 Å^3
• 极化表面积: 72.72 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: -1.57
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 5