N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-1-methylcyclopropane-1-carboxamide

• ChemBase编号: 406151
• 分子式: C17H21FN2O2
• 平均质量: 304.3592432
• 单一同位素质量: 304.15870614
• SMILES: N1(C(=O)CC(NC(=O)C2(CC2)C)C1)CCc1ccc(F)cc1
• Canonical SMILES: O=C(C1(C)CC1)NC1CN(C(=O)C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C17H21FN2O2/c1-17(7-8-17)16(22)19-14-10-15(21)20(11-14)9-6-12-2-4-13(18)5-3-12/h2-5,14H,6-11H2,1H3,(H,19,22)
• InChIKey: MRBVHHOGIDEFCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-1-methylcyclopropane-1-carboxamide
• IUPAC传统名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-1-methylcyclopropane-1-carboxamide
• 别名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-1-methylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.031468
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9286821
• LogD (pH = 7.4): 1.9286822
• Log P: 1.9286822
• 摩尔折射率: 80.9476 cm^3
• 极化性: 31.230587 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: 2.7
• LOG S: -2.97
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5