4-[(cyclopropylmethyl)amino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one

• ChemBase编号: 645920
• 分子式: C16H21FN2O
• 平均质量: 276.3491432
• 单一同位素质量: 276.16379152
• SMILES: N1(C(=O)CC(C1)NCC1CC1)CCc1ccc(F)cc1
• Canonical SMILES: O=C1CC(CN1CCc1ccc(cc1)F)NCC1CC1
• InChI: InChI=1S/C16H21FN2O/c17-14-5-3-12(4-6-14)7-8-19-11-15(9-16(19)20)18-10-13-1-2-13/h3-6,13,15,18H,1-2,7-11H2
• InChIKey: UOEFWZZVTXYLSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.176434
• LogD (pH = 7.4): -0.03531345
• Log P: 1.9871827
• 摩尔折射率: 76.3202 cm^3
• 极化性: 29.67476 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.28
• LOG S: -2.3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6