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

• ChemBase编号: 358460
• 分子式: C29H30N4O3
• 平均质量: 482.5735
• 单一同位素质量: 482.23179084
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c3c(nc(c2)C)cccc3)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NC(C(=O)N1C1Cc2c(C1)cccc2)(C)C1CCN(CC1)C(=O)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C29H30N4O3/c1-18-15-24(23-9-5-6-10-25(23)30-18)26(34)32-13-11-21(12-14-32)29(2)27(35)33(28(36)31-29)22-16-19-7-3-4-8-20(19)17-22/h3-10,15,21-22H,11-14,16-17H2,1-2H3,(H,31,36)
• InChIKey: XEXHCJGQZMEXDL-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-(2-methylquinoline-4-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-(2-methylquinoline-4-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-{1-[(2-methyl-4-quinolinyl)carbonyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.368184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3845515
• LogD (pH = 7.4): 3.3883724
• Log P: 3.3884683
• 摩尔折射率: 136.4724 cm^3
• 极化性: 53.463314 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: 2.97
• LOG S: -7.8
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 3