2-[1-cyclopropyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-(cyclopropylmethyl)-N-propylacetamide

• ChemBase编号: 399119
• 分子式: C28H32N2O3
• 平均质量: 444.56528
• 单一同位素质量: 444.24129289
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC1CC1)CCC)c1ccc(cc1)c1ccccc1)C1CC1
• Canonical SMILES: CCCN(C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1ccc(cc1)c1ccccc1)CC1CC1
• InChI: InChI=1S/C28H32N2O3/c1-2-16-29(19-20-8-9-20)25(31)17-28(18-26(32)30(27(28)33)24-14-15-24)23-12-10-22(11-13-23)21-6-4-3-5-7-21/h3-7,10-13,20,24H,2,8-9,14-19H2,1H3
• InChIKey: YVAJBBBKWBZXGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopropyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-(cyclopropylmethyl)-N-propylacetamide
• IUPAC传统名: 2-[1-cyclopropyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-(cyclopropylmethyl)-N-propylacetamide
• 别名: 2-[3-(4-biphenylyl)-1-cyclopropyl-2,5-dioxo-3-pyrrolidinyl]-N-(cyclopropylmethyl)-N-propylacetamide

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): 4.0004425
• LogD (pH = 7.4): 4.000443
• Log P: 4.000443
• 摩尔折射率: 127.7926 cm^3
• 极化性: 51.050564 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.68
• LOG S: -6.46
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 7