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

• ChemBase编号: 381247
• 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)Cc2cc(c(cc2)F)OC)CCN(Cc2cc(F)ccc2)CCC1
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)N1)CCC(=O)N1CCCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C27H33F2N3O3/c1-35-24-17-20(6-7-23(24)29)18-27(10-8-25(33)30-27)11-9-26(34)32-13-3-12-31(14-15-32)19-21-4-2-5-22(28)16-21/h2,4-7,16-17H,3,8-15,18-19H2,1H3,(H,30,33)
• InChIKey: ZRTUSTSFZFFKIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.545453
• Log P: 2.8204126
• 摩尔折射率: 130.764 cm^3
• 极化性: 50.05432 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
• Acid pKa: 13.625443
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97732806

Provided by Chembridge

• Log P: 3.2
• LOG S: -2.96
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1