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

• ChemBase编号: 520377
• 分子式: C17H25F3N4O
• 平均质量: 358.4018096
• 单一同位素质量: 358.1980461
• SMILES: c1(nc(C(F)(F)F)c2c(n1)CCCC2)N1C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)c1nc2CCCCc2c(n1)C(F)(F)F
• InChI: InChI=1S/C17H25F3N4O/c1-23(2)7-11-8-24(9-12(11)10-25)16-21-14-6-4-3-5-13(14)15(22-16)17(18,19)20/h11-12,25H,3-10H2,1-2H3/t11-,12-/m1/s1
• InChIKey: ZIILKGIZBSBBLZ-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydro-2-quinazolinyl]-3-pyrrolidinyl}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): -0.8490693
• LogD (pH = 7.4): 0.57357043
• Log P: 2.4806802
• 摩尔折射率: 91.6278 cm^3
• 极化性: 33.4302 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: 2.69
• LOG S: -3.1
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5