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

• ChemBase编号: 657944
• 分子式: C27H30N2O4
• 平均质量: 446.5381
• 单一同位素质量: 446.22055745
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(OC)CCC1)c1ccc(cc1)c1ccccc1)C1CC1
• Canonical SMILES: COC1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H30N2O4/c1-33-23-8-5-15-28(18-23)24(30)16-27(17-25(31)29(26(27)32)22-13-14-22)21-11-9-20(10-12-21)19-6-3-2-4-7-19/h2-4,6-7,9-12,22-23H,5,8,13-18H2,1H3
• InChIKey: SLEBBLOPUACUHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.578104
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7591243
• LogD (pH = 7.4): 2.7591245
• Log P: 2.7591245
• 摩尔折射率: 124.8327 cm^3
• 极化性: 49.88646 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 3.26
• LOG S: -5.44
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5