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

• ChemBase编号: 352251
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CCC(C)C)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CC(CCC(=O)N1CCC(CC1)C1(C)NC(=O)N(C1=O)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C24H33N3O3/c1-16(2)8-9-21(28)26-12-10-19(11-13-26)24(3)22(29)27(23(30)25-24)20-14-17-6-4-5-7-18(17)15-20/h4-7,16,19-20H,8-15H2,1-3H3,(H,25,30)
• InChIKey: OCGBVBNXQPKZOS-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-(4-methylpentanoyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-(4-methylpentanoyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-(4-methylpentanoyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.552812
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1219604
• LogD (pH = 7.4): 3.1219308
• Log P: 3.121961
• 摩尔折射率: 115.6666 cm^3
• 极化性: 44.916714 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 2.35
• LOG S: -6.08
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4