N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase编号: 336313
• 分子式: C29H37FN2O3
• 平均质量: 480.6140832
• 单一同位素质量: 480.27882127
• SMILES: N1C(Cc2ccc(F)cc2)(CCC(=O)NCCC2(CC(OCC2)(C)C)c2ccccc2)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc(cc1)F)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C29H37FN2O3/c1-27(2)21-28(17-19-35-27,23-6-4-3-5-7-23)16-18-31-25(33)12-14-29(15-13-26(34)32-29)20-22-8-10-24(30)11-9-22/h3-11H,12-21H2,1-2H3,(H,31,33)(H,32,34)
• InChIKey: FZFYDGBOFHYIEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC传统名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• 别名: N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-3-[2-(4-fluorobenzyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.611113
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8995578
• LogD (pH = 7.4): 3.8995578
• Log P: 3.899558
• 摩尔折射率: 135.2582 cm^3
• 极化性: 52.53064 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 4.02
• LOG S: -4.83
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 9