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

• ChemBase编号: 861477
• 分子式: C25H30N4O4S
• 平均质量: 482.5951
• 单一同位素质量: 482.19877646
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(Cc2nc(sc2)C)CC1)c1ccc(cc1)OC)C1CC1
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N2CCN(CC2)Cc2csc(n2)C)CC(=O)N(C1=O)C1CC1
• InChI: InChI=1S/C25H30N4O4S/c1-17-26-19(16-34-17)15-27-9-11-28(12-10-27)22(30)13-25(18-3-7-21(33-2)8-4-18)14-23(31)29(24(25)32)20-5-6-20/h3-4,7-8,16,20H,5-6,9-15H2,1-2H3
• InChIKey: KVZFBIFFQDNEDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.57803
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.72552854
• LogD (pH = 7.4): 0.96643466
• Log P: 0.97056085
• 摩尔折射率: 127.6946 cm^3
• 极化性: 49.631798 Å^3
• 极化表面积: 83.05 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: 6
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.24
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 6