4-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline

• ChemBase编号: 545582
• 分子式: C23H27ClN4O
• 平均质量: 410.93968
• 单一同位素质量: 410.18733918
• SMILES: c1(nc(C(=O)N2CC(c3c(Cl)cccc3)CC2)c2c(n1)CCCC2)N1CCCC1
• Canonical SMILES: O=C(c1nc(nc2c1CCCC2)N1CCCC1)N1CCC(C1)c1ccccc1Cl
• InChI: InChI=1S/C23H27ClN4O/c24-19-9-3-1-7-17(19)16-11-14-28(15-16)22(29)21-18-8-2-4-10-20(18)25-23(26-21)27-12-5-6-13-27/h1,3,7,9,16H,2,4-6,8,10-15H2
• InChIKey: NGNBMZMNNUYTKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline
• IUPAC传统名: 4-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline
• 别名: 4-{[3-(2-chlorophenyl)-1-pyrrolidinyl]carbonyl}-2-(1-pyrrolidinyl)-5,6,7,8-tetrahydroquinazoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.760849
• LogD (pH = 7.4): 4.760993
• Log P: 4.7609944
• 摩尔折射率: 117.1085 cm^3
• 极化性: 43.74098 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.56
• LOG S: -6.96
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3