4-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]-1-(propan-2-yl)pyrrolidin-2-one

• ChemBase编号: 495287
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C1(C(=O)N2CC(C(=O)c3n(ccn3)C)CCC2)CN(C(=O)C1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C18H26N4O3/c1-12(2)22-11-14(9-15(22)23)18(25)21-7-4-5-13(10-21)16(24)17-19-6-8-20(17)3/h6,8,12-14H,4-5,7,9-11H2,1-3H3
• InChIKey: OZEVEPXBBRGACT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]-1-(propan-2-yl)pyrrolidin-2-one
• IUPAC传统名: 1-isopropyl-4-[3-(1-methylimidazole-2-carbonyl)piperidine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-isopropyl-4-({3-[(1-methyl-1H-imidazol-2-yl)carbonyl]-1-piperidinyl}carbonyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 15.694109
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.11367202
• LogD (pH = 7.4): -0.09768903
• Log P: -0.09748068
• 摩尔折射率: 93.3972 cm^3
• 极化性: 35.755573 Å^3
• 极化表面积: 75.51 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: 5
• 质子供体: 0
• Log P: 2.01
• LOG S: -1.22
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3