1-cyclopentyl-4-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 682893
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: N1(C(=O)CC(C(=O)N2CC=C(c3ccc(cc3)F)CC2)C1)C1CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C21H25FN2O2/c22-18-7-5-15(6-8-18)16-9-11-23(12-10-16)21(26)17-13-20(25)24(14-17)19-3-1-2-4-19/h5-9,17,19H,1-4,10-14H2
• InChIKey: HBUOXWBXRSTGFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-{[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]carbonyl}-2-pyrrolidinone

理论计算性质

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.25
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.3207822
• LogD (pH = 7.4): 2.3207827
• Log P: 2.3207827
• 摩尔折射率: 98.9673 cm^3
• 极化性: 37.677303 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2