1-cyclopentyl-4-[(5-cyclopropyl-4-phenyl-1H-imidazol-1-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 432401
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: n1(c(c(nc1)c1ccccc1)C1CC1)CC1CN(C(=O)C1)C1CCCC1
• Canonical SMILES: O=C1CC(CN1C1CCCC1)Cn1cnc(c1C1CC1)c1ccccc1
• InChI: InChI=1S/C22H27N3O/c26-20-12-16(14-25(20)19-8-4-5-9-19)13-24-15-23-21(22(24)18-10-11-18)17-6-2-1-3-7-17/h1-3,6-7,15-16,18-19H,4-5,8-14H2
• InChIKey: QSNVGDRHOGQRBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[(5-cyclopropyl-4-phenyl-1H-imidazol-1-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[(5-cyclopropyl-4-phenylimidazol-1-yl)methyl]pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-[(5-cyclopropyl-4-phenyl-1H-imidazol-1-yl)methyl]pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6557274
• LogD (pH = 7.4): 3.202782
• Log P: 3.2220547
• 摩尔折射率: 102.6248 cm^3
• 极化性: 41.000008 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.57
• LOG S: -4.8
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5