1-[(1-phenylcyclopentyl)methyl]-5-{2-[(prop-2-en-1-yl)amino]ethyl}pyrrolidin-2-one

• ChemBase编号: 861470
• 分子式: C21H30N2O
• 平均质量: 326.4757
• 单一同位素质量: 326.23581359
• SMILES: N1(CC2(c3ccccc3)CCCC2)C(=O)CCC1CCNCC=C
• Canonical SMILES: C=CCNCCC1CCC(=O)N1CC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C21H30N2O/c1-2-15-22-16-12-19-10-11-20(24)23(19)17-21(13-6-7-14-21)18-8-4-3-5-9-18/h2-5,8-9,19,22H,1,6-7,10-17H2
• InChIKey: GBVIHGZRABHJRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-phenylcyclopentyl)methyl]-5-{2-[(prop-2-en-1-yl)amino]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-[(1-phenylcyclopentyl)methyl]-5-[2-(prop-2-en-1-ylamino)ethyl]pyrrolidin-2-one
• 别名: 5-[2-(allylamino)ethyl]-1-[(1-phenylcyclopentyl)methyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.11977301
• LogD (pH = 7.4): 1.0940242
• Log P: 3.3121593
• 摩尔折射率: 99.2144 cm^3
• 极化性: 39.01784 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.8
• LOG S: -2.54
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 8