1-cyclopentyl-4-[({[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}(methyl)amino)methyl]pyrrolidin-2-one

• ChemBase编号: 518245
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: N1(C(=O)CC(C1)CN(Cc1n(ccn1)CCOC)C)C1CCCC1
• Canonical SMILES: COCCn1ccnc1CN(CC1CC(=O)N(C1)C1CCCC1)C
• InChI: InChI=1S/C18H30N4O2/c1-20(14-17-19-7-8-21(17)9-10-24-2)12-15-11-18(23)22(13-15)16-5-3-4-6-16/h7-8,15-16H,3-6,9-14H2,1-2H3
• InChIKey: HWAWINDCTSZORD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[({[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}(methyl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[({[1-(2-methoxyethyl)imidazol-2-yl]methyl}(methyl)amino)methyl]pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-{[{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}(methyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3393962
• LogD (pH = 7.4): 0.19253989
• Log P: 0.5332362
• 摩尔折射率: 94.4307 cm^3
• 极化性: 36.65765 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.29
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8