3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}propanamide

• ChemBase编号: 469849
• 分子式: C27H40FN3O4
• 平均质量: 489.6226032
• 单一同位素质量: 489.300285
• SMILES: N1C(Cc2c(cc(cc2)OC)F)(CCC(=O)NCC2(N3CCOCC3)CCCCCC2)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)NCC2(CCCCCC2)N2CCOCC2)CCC(=O)N1
• InChI: InChI=1S/C27H40FN3O4/c1-34-22-7-6-21(23(28)18-22)19-26(13-9-25(33)30-26)12-8-24(32)29-20-27(10-4-2-3-5-11-27)31-14-16-35-17-15-31/h6-7,18H,2-5,8-17,19-20H2,1H3,(H,29,32)(H,30,33)
• InChIKey: YZZGABJNPHZGSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}propanamide
• IUPAC传统名: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}propanamide
• 别名: 3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-{[1-(4-morpholinyl)cycloheptyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.592267
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.64949715
• LogD (pH = 7.4): 2.3422508
• Log P: 2.790234
• 摩尔折射率: 132.7212 cm^3
• 极化性: 51.81008 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.95
• LOG S: -2.61
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8