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

• ChemBase编号: 350352
• 分子式: C29H34N2O4
• 平均质量: 474.59126
• 单一同位素质量: 474.25185758
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CC(C(=O)CC(C)C)CCC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C29H34N2O4/c1-20(2)16-25(32)23-10-7-15-31(19-23)27(34)18-29(17-26(33)30(3)28(29)35)24-13-11-22(12-14-24)21-8-5-4-6-9-21/h4-6,8-9,11-14,20,23H,7,10,15-19H2,1-3H3
• InChIKey: LMMCRVUZYNDMPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 4.44
• LOG S: -6.46

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 18.615381
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.865738
• LogD (pH = 7.4): 3.8657382
• Log P: 3.8657382
• 摩尔折射率: 134.9223 cm^3
• 极化性: 53.683117 Å^3
• 极化表面积: 74.76 Å^2