4-(cyclohexylamino)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

• ChemBase编号: 657489
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)CC(C1)NC1CCCCC1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC1CCCCC1
• InChI: InChI=1S/C19H28N2O2/c1-23-18-9-7-15(8-10-18)11-12-21-14-17(13-19(21)22)20-16-5-3-2-4-6-16/h7-10,16-17,20H,2-6,11-14H2,1H3
• InChIKey: QZSWHJMGFVQZGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclohexylamino)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 4-(cyclohexylamino)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
• 别名: 4-(cyclohexylamino)-1-[2-(4-methoxyphenyl)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4814988
• LogD (pH = 7.4): 0.5303168
• Log P: 2.7055027
• 摩尔折射率: 91.6392 cm^3
• 极化性: 36.222477 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.11
• LOG S: -2.38
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5