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

• ChemBase编号: 474964
• 分子式: C27H34FN3O2
• 平均质量: 451.5761632
• 单一同位素质量: 451.26350556
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(cc2)C)CCN(Cc2cc(F)ccc2)CCC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCCN(CC1)Cc1cccc(c1)F)Cc1ccc(cc1)C
• InChI: InChI=1S/C27H34FN3O2/c1-21-6-8-22(9-7-21)19-27(12-10-25(32)29-27)13-11-26(33)31-15-3-14-30(16-17-31)20-23-4-2-5-24(28)18-23/h2,4-9,18H,3,10-17,19-20H2,1H3,(H,29,32)
• InChIKey: LQUOWWIDSIJFJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.524864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5057188
• LogD (pH = 7.4): 3.073844
• Log P: 3.3488033
• 摩尔折射率: 129.1256 cm^3
• 极化性: 49.60121 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.7
• LOG S: -3.18
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7