1-cyclopentyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 746099
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc2c(c(n1)C)CCCC2)C1CCCC1
• Canonical SMILES: O=C(C1CN(C(=O)C1)C1CCCC1)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H30N4O2/c1-14-17-8-4-5-9-18(17)24-19(23-14)10-11-22-21(27)15-12-20(26)25(13-15)16-6-2-3-7-16/h15-16H,2-13H2,1H3,(H,22,27)
• InChIKey: DSWOQDMXIMCEFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.465243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7582533
• LogD (pH = 7.4): 1.7585917
• Log P: 1.758596
• 摩尔折射率: 103.5095 cm^3
• 极化性: 39.854153 Å^3
• 极化表面积: 75.19 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: 1.86
• LOG S: -3.49
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5