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

• ChemBase编号: 347619
• 分子式: C27H28FN3O5
• 平均质量: 493.5267232
• 单一同位素质量: 493.20129923
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(=O)N(Cc2cc(F)ccc2)CC1)c1ccc(cc1)OC)C1CC1
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N2CCN(C(=O)C2)Cc2cccc(c2)F)CC(=O)N(C1=O)C1CC1
• InChI: InChI=1S/C27H28FN3O5/c1-36-22-9-5-19(6-10-22)27(15-24(33)31(26(27)35)21-7-8-21)14-23(32)30-12-11-29(25(34)17-30)16-18-3-2-4-20(28)13-18/h2-6,9-10,13,21H,7-8,11-12,14-17H2,1H3
• InChIKey: YERNRYWBXPHEKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.51925
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3496816
• LogD (pH = 7.4): 1.3496817
• Log P: 1.3496817
• 摩尔折射率: 128.4652 cm^3
• 极化性: 49.465504 Å^3
• 极化表面积: 87.23 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: 5
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.86
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 6