N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 593605
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nc2c(cn1)CCC2)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C16H22N4O2/c1-10(2)20-9-12(6-15(20)21)16(22)18-8-14-17-7-11-4-3-5-13(11)19-14/h7,10,12H,3-6,8-9H2,1-2H3,(H,18,22)
• InChIKey: OMWUUNDAONDQTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-1-isopropyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-1-isopropyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.057788
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4308424
• LogD (pH = 7.4): 0.43086365
• Log P: 0.4308648
• 摩尔折射率: 82.3718 cm^3
• 极化性: 31.469109 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.05
• LOG S: -2.76
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4