1-(cyclopropylmethyl)-5-(2-{[(3-fluorophenyl)methyl]amino}ethyl)pyrrolidin-2-one

• ChemBase编号: 382981
• 分子式: C17H23FN2O
• 平均质量: 290.3757232
• 单一同位素质量: 290.17944159
• SMILES: N1(C(=O)CCC1CCNCc1cc(F)ccc1)CC1CC1
• Canonical SMILES: Fc1cccc(c1)CNCCC1CCC(=O)N1CC1CC1
• InChI: InChI=1S/C17H23FN2O/c18-15-3-1-2-14(10-15)11-19-9-8-16-6-7-17(21)20(16)12-13-4-5-13/h1-3,10,13,16,19H,4-9,11-12H2
• InChIKey: WMFCFPPAXPYTBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(2-{[(3-fluorophenyl)methyl]amino}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-5-(2-{[(3-fluorophenyl)methyl]amino}ethyl)pyrrolidin-2-one
• 别名: 1-(cyclopropylmethyl)-5-{2-[(3-fluorobenzyl)amino]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.1125144
• LogD (pH = 7.4): 0.046508566
• Log P: 2.0471425
• 摩尔折射率: 81.1856 cm^3
• 极化性: 31.511717 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.45
• LOG S: -2.42
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7