N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-methoxy-2-methylpropanamide

• ChemBase编号: 660273
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: C(=O)(NCC(N1CCCC1)c1ccc(cc1)F)C(OC)(C)C
• Canonical SMILES: COC(C(=O)NCC(c1ccc(cc1)F)N1CCCC1)(C)C
• InChI: InChI=1S/C17H25FN2O2/c1-17(2,22-3)16(21)19-12-15(20-10-4-5-11-20)13-6-8-14(18)9-7-13/h6-9,15H,4-5,10-12H2,1-3H3,(H,19,21)
• InChIKey: HGRXCOAQZLXKRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-methoxy-2-methylpropanamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-methoxy-2-methylpropanamide
• 别名: N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-methoxy-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 14.60836
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2897826
• LogD (pH = 7.4): 1.9626018
• Log P: 2.3721805
• 摩尔折射率: 85.0825 cm^3
• 极化性: 32.9418 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.86
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6