3-(2-{6-azabicyclo[3.2.1]octan-6-yl}-2-oxoethyl)-1-cyclopropyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 337874
• 分子式: C28H30N2O3
• 平均质量: 442.5494
• 单一同位素质量: 442.22564283
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C2CC(C1)CCC2)c1ccc(cc1)c1ccccc1)C1CC1
• Canonical SMILES: O=C1CC(C(=O)N1C1CC1)(CC(=O)N1CC2CC1CCC2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H30N2O3/c31-25(29-18-19-5-4-8-24(29)15-19)16-28(17-26(32)30(27(28)33)23-13-14-23)22-11-9-21(10-12-22)20-6-2-1-3-7-20/h1-3,6-7,9-12,19,23-24H,4-5,8,13-18H2
• InChIKey: VYRRIBRBEMWHGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{6-azabicyclo[3.2.1]octan-6-yl}-2-oxoethyl)-1-cyclopropyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-{6-azabicyclo[3.2.1]octan-6-yl}-2-oxoethyl)-1-cyclopropyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(6-azabicyclo[3.2.1]oct-6-yl)-2-oxoethyl]-3-(4-biphenylyl)-1-cyclopropyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.578098
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5866768
• LogD (pH = 7.4): 3.586677
• Log P: 3.586677
• 摩尔折射率: 125.7312 cm^3
• 极化性: 50.316616 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: 3.84
• LOG S: -6.19
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5