N-({1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)-3-methylbut-2-enamide

• ChemBase编号: 582104
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: c1(CN2CC(CNC(=O)C=C(C)C)CC2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1CN1CCC(C1)CNC(=O)C=C(C)C)F
• InChI: InChI=1S/C18H25FN2O2/c1-13(2)8-18(22)20-10-14-6-7-21(11-14)12-15-9-16(19)4-5-17(15)23-3/h4-5,8-9,14H,6-7,10-12H2,1-3H3,(H,20,22)
• InChIKey: GKHYEHWFAQXNNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)-3-methylbut-2-enamide
• IUPAC传统名: N-({1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)-3-methylbut-2-enamide
• 别名: N-{[1-(5-fluoro-2-methoxybenzyl)pyrrolidin-3-yl]methyl}-3-methylbut-2-enamide

理论计算性质

JChem

• Acid pKa: 15.142161
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.02849096
• LogD (pH = 7.4): 1.7738668
• Log P: 2.3735757
• 摩尔折射率: 90.8273 cm^3
• 极化性: 34.519703 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: 2.3
• LOG S: -3.5
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6