1-tert-butyl-N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 518371
• 分子式: C21H29FN2O2
• 平均质量: 360.4655632
• 单一同位素质量: 360.2213064
• SMILES: N1(C(=O)CC(C1)C(=O)NCC1(c2c(F)cccc2)CCCC1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCC1(CCCC1)c1ccccc1F
• InChI: InChI=1S/C21H29FN2O2/c1-20(2,3)24-13-15(12-18(24)25)19(26)23-14-21(10-6-7-11-21)16-8-4-5-9-17(16)22/h4-5,8-9,15H,6-7,10-14H2,1-3H3,(H,23,26)
• InChIKey: DVFJDIUXIBHUOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-tert-butyl-N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.18369
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8176332
• LogD (pH = 7.4): 2.8176332
• Log P: 2.8176332
• 摩尔折射率: 99.6185 cm^3
• 极化性: 38.571827 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: 3.03
• LOG S: -4.42
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5