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

• ChemBase编号: 625008
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)CC(C(=O)N2CCC(c3n(ccn3)CC)CC2)C1)C1CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C18H26N4O2/c1-2-20-10-7-19-17(20)13-5-8-21(9-6-13)18(24)14-11-16(23)22(12-14)15-3-4-15/h7,10,13-15H,2-6,8-9,11-12H2,1H3
• InChIKey: IEMVRHQZUBQMLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-cyclopropyl-4-{[4-(1-ethyl-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): -0.69903296
• LogD (pH = 7.4): -0.047327217
• Log P: -0.016526302
• 摩尔折射率: 90.9043 cm^3
• 极化性: 34.9373 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: -0.01
• LOG S: -2.91
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4