1-methyl-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]cyclopropane-1-carboxamide

• ChemBase编号: 534800
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: N1(C(=O)CC(NC(=O)C2(CC2)C)C1)CCc1ccccc1
• Canonical SMILES: O=C(C1(C)CC1)NC1CN(C(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C17H22N2O2/c1-17(8-9-17)16(21)18-14-11-15(20)19(12-14)10-7-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3,(H,18,21)
• InChIKey: RYIJIOZXOSCDBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-methyl-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]cyclopropane-1-carboxamide
• 别名: 1-methyl-N-[5-oxo-1-(2-phenylethyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.615236
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7859801
• LogD (pH = 7.4): 1.7859802
• Log P: 1.7859802
• 摩尔折射率: 80.7312 cm^3
• 极化性: 31.543121 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 2.56
• LOG S: -2.61
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5