N-({1-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-methoxy-2-methylpropanamide

• ChemBase编号: 699508
• 分子式: C18H27FN2O2
• 平均质量: 322.4175832
• 单一同位素质量: 322.20565633
• SMILES: C(=O)(NCC1CN(Cc2cc(c(cc2)F)C)CC1)C(OC)(C)C
• Canonical SMILES: COC(C(=O)NCC1CCN(C1)Cc1ccc(c(c1)C)F)(C)C
• InChI: InChI=1S/C18H27FN2O2/c1-13-9-14(5-6-16(13)19)11-21-8-7-15(12-21)10-20-17(22)18(2,3)23-4/h5-6,9,15H,7-8,10-12H2,1-4H3,(H,20,22)
• InChIKey: KNWZFENEUHSMFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-methoxy-2-methylpropanamide
• IUPAC传统名: N-({1-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-methoxy-2-methylpropanamide
• 别名: N-{[1-(4-fluoro-3-methylbenzyl)pyrrolidin-3-yl]methyl}-2-methoxy-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.016517
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.375362
• LogD (pH = 7.4): 1.3787286
• Log P: 2.4857876
• 摩尔折射率: 90.4627 cm^3
• 极化性: 34.705757 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: 1.86
• LOG S: -3.14
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6