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

• ChemBase编号: 385416
• 分子式: C23H38N4O
• 平均质量: 386.57402
• 单一同位素质量: 386.30456186
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCCC1)Cc1cnc(nc1)C1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C23H38N4O/c28-18-22-17-27(16-21(22)15-26-10-6-1-2-7-11-26)14-19-12-24-23(25-13-19)20-8-4-3-5-9-20/h12-13,20-22,28H,1-11,14-18H2/t21-,22-/m1/s1
• InChIKey: XOUAYLZOBWJGPZ-FGZHOGPDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418183
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.033954
• LogD (pH = 7.4): -0.17599772
• Log P: 2.7853363
• 摩尔折射率: 115.7054 cm^3
• 极化性: 44.940697 Å^3
• 极化表面积: 52.49 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: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.0
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6