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

• ChemBase编号: 395014
• 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)N1C(CO)CCCC1)c1ccc(cc1)c1ccccc1)C1CC1
• Canonical SMILES: OCC1CCCCN1C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H30N2O4/c30-18-23-8-4-5-15-28(23)24(31)16-27(17-25(32)29(26(27)33)22-13-14-22)21-11-9-20(10-12-21)19-6-2-1-3-7-19/h1-3,6-7,9-12,22-23,30H,4-5,8,13-18H2
• InChIKey: XKNTXCXESCGMPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5605664
• LogD (pH = 7.4): 2.5605667
• Log P: 2.5605667
• 摩尔折射率: 124.6825 cm^3
• 极化性: 49.813236 Å^3
• 极化表面积: 77.92 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: 1
• Log P: 3.26
• LOG S: -5.58
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6