[(3R,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 724063
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)Cc1cnc(nc1)C1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C21H34N4O2/c26-16-20-15-25(14-19(20)13-24-6-8-27-9-7-24)12-17-10-22-21(23-11-17)18-4-2-1-3-5-18/h10-11,18-20,26H,1-9,12-16H2/t19-,20-/m1/s1
• InChIKey: GXINNTATSKUCPR-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2334604
• LogD (pH = 7.4): 0.14851391
• Log P: 1.2771928
• 摩尔折射率: 108.0369 cm^3
• 极化性: 41.942894 Å^3
• 极化表面积: 61.72 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: 1
• Log P: 0.11
• LOG S: -1.02
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6