3-(4-methoxyphenyl)-3-(2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)-1-(3-methylbutyl)pyrrolidine-2,5-dione

• ChemBase编号: 826396
• 分子式: C27H37N5O4
• 平均质量: 495.61378
• 单一同位素质量: 495.28455469
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(Cc2n(ccn2)C)CC1)c1ccc(cc1)OC)CCC(C)C
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N2CCN(CC2)Cc2nccn2C)CC(=O)N(C1=O)CCC(C)C
• InChI: InChI=1S/C27H37N5O4/c1-20(2)9-11-32-25(34)18-27(26(32)35,21-5-7-22(36-4)8-6-21)17-24(33)31-15-13-30(14-16-31)19-23-28-10-12-29(23)3/h5-8,10,12,20H,9,11,13-19H2,1-4H3
• InChIKey: UWEDUCLMVDOWSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-3-(2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)-1-(3-methylbutyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(4-methoxyphenyl)-1-(3-methylbutyl)-3-(2-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)pyrrolidine-2,5-dione
• 别名: 3-(4-methoxyphenyl)-1-(3-methylbutyl)-3-(2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}-2-oxoethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.60763
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8188214
• LogD (pH = 7.4): 1.409454
• Log P: 1.4309576
• 摩尔折射率: 136.9572 cm^3
• 极化性: 53.051342 Å^3
• 极化表面积: 87.98 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: 7
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.74
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 7