5-[(2-fluoro-5-methoxyphenyl)methyl]-5-(3-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-oxopropyl)pyrrolidin-2-one

• ChemBase编号: 410862
• 分子式: C27H33F2N3O3
• 平均质量: 485.5660264
• 单一同位素质量: 485.24899837
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2c(ccc(c2)OC)F)CCN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)N1)CCC(=O)N1CCCN(CC1)Cc1ccccc1F)F
• InChI: InChI=1S/C27H33F2N3O3/c1-35-22-7-8-24(29)21(17-22)18-27(11-9-25(33)30-27)12-10-26(34)32-14-4-13-31(15-16-32)19-20-5-2-3-6-23(20)28/h2-3,5-8,17H,4,9-16,18-19H2,1H3,(H,30,33)
• InChIKey: REHWJZAJIFEIIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-fluoro-5-methoxyphenyl)methyl]-5-(3-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-oxopropyl)pyrrolidin-2-one
• IUPAC传统名: 5-[(2-fluoro-5-methoxyphenyl)methyl]-5-(3-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-oxopropyl)pyrrolidin-2-one
• 别名: 5-{3-[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]-3-oxopropyl}-5-(2-fluoro-5-methoxybenzyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.586813
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1344593
• LogD (pH = 7.4): 2.614323
• Log P: 2.8204126
• 摩尔折射率: 130.764 cm^3
• 极化性: 50.05358 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -2.42
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7