1-[(4-phenyloxan-4-yl)methyl]-5-[2-(propylamino)ethyl]pyrrolidin-2-one

• ChemBase编号: 417192
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(CC2(c3ccccc3)CCOCC2)C(=O)CCC1CCNCCC
• Canonical SMILES: CCCNCCC1CCC(=O)N1CC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C21H32N2O2/c1-2-13-22-14-10-19-8-9-20(24)23(19)17-21(11-15-25-16-12-21)18-6-4-3-5-7-18/h3-7,19,22H,2,8-17H2,1H3
• InChIKey: XUQBYOYZQULHBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-phenyloxan-4-yl)methyl]-5-[2-(propylamino)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(4-phenyloxan-4-yl)methyl]-5-[2-(propylamino)ethyl]pyrrolidin-2-one
• 别名: 1-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-5-[2-(propylamino)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0218911
• LogD (pH = 7.4): -0.64200276
• Log P: 2.2123122
• 摩尔折射率: 101.4738 cm^3
• 极化性: 39.926014 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.33
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6