3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-(quinoline-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 338372
• 分子式: C28H28N4O3
• 平均质量: 468.54692
• 单一同位素质量: 468.21614078
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2nc3c(cc2)cccc3)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NC(C(=O)N1C1Cc2c(C1)cccc2)(C)C1CCN(CC1)C(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C28H28N4O3/c1-28(26(34)32(27(35)30-28)22-16-19-7-2-3-8-20(19)17-22)21-12-14-31(15-13-21)25(33)24-11-10-18-6-4-5-9-23(18)29-24/h2-11,21-22H,12-17H2,1H3,(H,30,35)
• InChIKey: YCDLZLMPRNNHBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-(quinoline-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-(quinoline-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-(2-quinolinylcarbonyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.428068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6429436
• LogD (pH = 7.4): 3.642908
• Log P: 3.6429484
• 摩尔折射率: 131.5089 cm^3
• 极化性: 51.70205 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -7.38
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 3