[(3R,4R)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 384631
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN2C[C@@H](O[C@@H](C2)C)C)nc(cc(n1)C)C1CCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)c1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C21H34N4O2/c1-14-7-20(17-5-4-6-17)23-21(22-14)25-11-18(19(12-25)13-26)10-24-8-15(2)27-16(3)9-24/h7,15-19,26H,4-6,8-13H2,1-3H3/t15-,16+,18-,19-/m1/s1
• InChIKey: AMSHLLPWOWUWRM-UKBAYJJMSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417327
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.22390859
• LogD (pH = 7.4): 1.5185745
• Log P: 1.992566
• 摩尔折射率: 108.063 cm^3
• 极化性: 41.48185 Å^3
• 极化表面积: 61.72 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: 1
• Log P: 2.47
• LOG S: -3.03
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5