1-cyclopropyl-3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-3-(4-phenylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 479205
• 分子式: C27H30N2O3
• 平均质量: 430.5387
• 单一同位素质量: 430.22564283
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(CCC1)C)c1ccc(cc1)c1ccccc1)C1CC1
• Canonical SMILES: CC1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H30N2O3/c1-19-6-5-15-28(18-19)24(30)16-27(17-25(31)29(26(27)32)23-13-14-23)22-11-9-21(10-12-22)20-7-3-2-4-8-20/h2-4,7-12,19,23H,5-6,13-18H2,1H3
• InChIKey: UYMFSCBNFABKMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.578106
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.555874
• LogD (pH = 7.4): 3.5558743
• Log P: 3.5558743
• 摩尔折射率: 123.1916 cm^3
• 极化性: 49.206017 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.04
• LOG S: -6.39
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5