1-cyclopropyl-3-{2-[3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-3-(4-phenylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 689226
• 分子式: C29H31N5O3
• 平均质量: 497.58814
• 单一同位素质量: 497.24268988
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(c2n(cnn2)C)CCC1)c1ccc(cc1)c1ccccc1)C1CC1
• Canonical SMILES: O=C1CC(C(=O)N1C1CC1)(CC(=O)N1CCCC(C1)c1nncn1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H31N5O3/c1-32-19-30-31-27(32)22-8-5-15-33(18-22)25(35)16-29(17-26(36)34(28(29)37)24-13-14-24)23-11-9-21(10-12-23)20-6-3-2-4-7-20/h2-4,6-7,9-12,19,22,24H,5,8,13-18H2,1H3
• InChIKey: GNJLYPYTFRHTLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-3-{2-[3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopropyl-3-{2-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• 别名: 3-(4-biphenylyl)-1-cyclopropyl-3-{2-[3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]-2-oxoethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.578106
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.033806
• LogD (pH = 7.4): 2.0339622
• Log P: 2.0339642
• 摩尔折射率: 140.7286 cm^3
• 极化性: 54.640182 Å^3
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.48
• LOG S: -6.85
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 6