1-cyclopropyl-4-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 484700
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: N1(C(=O)CC(C(=O)N2CCC(c3n(ccn3)C)CC2)C1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C17H24N4O2/c1-19-9-6-18-16(19)12-4-7-20(8-5-12)17(23)13-10-15(22)21(11-13)14-2-3-14/h6,9,12-14H,2-5,7-8,10-11H2,1H3
• InChIKey: SOXBUGMPLUFYOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-cyclopropyl-4-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0692247
• LogD (pH = 7.4): -0.4059677
• Log P: -0.37333426
• 摩尔折射率: 86.1557 cm^3
• 极化性: 33.102238 Å^3
• 极化表面积: 58.44 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: -0.54
• LOG S: -2.36
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3