3-{[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino}-N-(3-fluorophenyl)propanamide

• ChemBase编号: 838046
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: N1(C(=O)CC(C1)CN(CCC(=O)Nc1cc(F)ccc1)C)C1CCCC1
• Canonical SMILES: CN(CC1CC(=O)N(C1)C1CCCC1)CCC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C20H28FN3O2/c1-23(10-9-19(25)22-17-6-4-5-16(21)12-17)13-15-11-20(26)24(14-15)18-7-2-3-8-18/h4-6,12,15,18H,2-3,7-11,13-14H2,1H3,(H,22,25)
• InChIKey: OAJFAQNKUXEYRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino}-N-(3-fluorophenyl)propanamide
• IUPAC传统名: 3-{[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino}-N-(3-fluorophenyl)propanamide
• 别名: 3-[[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino]-N-(3-fluorophenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.59355
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4346212
• LogD (pH = 7.4): -0.21295626
• Log P: 1.969366
• 摩尔折射率: 100.8738 cm^3
• 极化性: 38.254658 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.41
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7