[(3R,4R)-4-(piperidin-1-ylmethyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-yl]methanol

• ChemBase编号: 767120
• 分子式: C20H29F3N4O
• 平均质量: 398.4656696
• 单一同位素质量: 398.22934623
• SMILES: c1(nc(C(F)(F)F)c2c(n1)CCCC2)N1C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)c1nc2CCCCc2c(n1)C(F)(F)F
• InChI: InChI=1S/C20H29F3N4O/c21-20(22,23)18-16-6-2-3-7-17(16)24-19(25-18)27-11-14(15(12-27)13-28)10-26-8-4-1-5-9-26/h14-15,28H,1-13H2/t14-,15-/m1/s1
• InChIKey: ZJKWBWKMCCEKLN-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(piperidin-1-ylmethyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417328
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.026015224
• LogD (pH = 7.4): 1.4918834
• Log P: 3.3310463
• 摩尔折射率: 103.7698 cm^3
• 极化性: 38.1853 Å^3
• 极化表面积: 52.49 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: 4
• 质子供体: 1
• Log P: 3.95
• LOG S: -4.47
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5