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

• ChemBase编号: 336213
• 分子式: C28H31N3O4
• 平均质量: 473.56344
• 单一同位素质量: 473.23145649
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(C(=O)C)CCC1)c1ccc(cc1)c1ccccc1)C1CC1
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)C)CC1(CC(=O)N(C1=O)C1CC1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H31N3O4/c1-20(32)29-14-5-15-30(17-16-29)25(33)18-28(19-26(34)31(27(28)35)24-12-13-24)23-10-8-22(9-11-23)21-6-3-2-4-7-21/h2-4,6-11,24H,5,12-19H2,1H3
• InChIKey: PLQHIJDJSKXOBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-1-cyclopropyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-1-cyclopropyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-3-(4-biphenylyl)-1-cyclopropyl-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): 1.4745089
• LogD (pH = 7.4): 1.474509
• Log P: 1.474509
• 摩尔折射率: 131.7647 cm^3
• 极化性: 52.242393 Å^3
• 极化表面积: 78.0 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: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -4.06
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 5