2-{2-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl}-4-methylquinazoline

• ChemBase编号: 778475
• 分子式: C24H25FN4O
• 平均质量: 404.4799032
• 单一同位素质量: 404.20123966
• SMILES: c1(N2C(C(=O)N3CC(c4ccc(cc4)F)CC3)CCC2)nc(c2c(n1)cccc2)C
• Canonical SMILES: Fc1ccc(cc1)C1CCN(C1)C(=O)C1CCCN1c1nc(C)c2c(n1)cccc2
• InChI: InChI=1S/C24H25FN4O/c1-16-20-5-2-3-6-21(20)27-24(26-16)29-13-4-7-22(29)23(30)28-14-12-18(15-28)17-8-10-19(25)11-9-17/h2-3,5-6,8-11,18,22H,4,7,12-15H2,1H3
• InChIKey: MOFQIDLZXOMJIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl}-4-methylquinazoline
• IUPAC传统名: 2-{2-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl}-4-methylquinazoline
• 别名: 2-(2-{[3-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}-1-pyrrolidinyl)-4-methylquinazoline

理论计算性质

JChem

• Acid pKa: 19.019121
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0951385
• LogD (pH = 7.4): 4.126273
• Log P: 4.126685
• 摩尔折射率: 115.0771 cm^3
• 极化性: 44.51406 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: 4.42
• LOG S: -6.37
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3