5-(1-cyclobutanecarbonylpiperidin-4-yl)-3-(2,3-dihydro-1H-inden-2-yl)-5-methylimidazolidine-2,4-dione

• ChemBase编号: 346946
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C2CCC2)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(C1CCC1)N1CCC(CC1)C1(C)NC(=O)N(C1=O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H29N3O3/c1-23(18-9-11-25(12-10-18)20(27)15-7-4-8-15)21(28)26(22(29)24-23)19-13-16-5-2-3-6-17(16)14-19/h2-3,5-6,15,18-19H,4,7-14H2,1H3,(H,24,29)
• InChIKey: VMFPVMZBMBNETQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-cyclobutanecarbonylpiperidin-4-yl)-3-(2,3-dihydro-1H-inden-2-yl)-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-(1-cyclobutanecarbonylpiperidin-4-yl)-3-(2,3-dihydro-1H-inden-2-yl)-5-methylimidazolidine-2,4-dione
• 别名: 5-[1-(cyclobutylcarbonyl)-4-piperidinyl]-3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.670214
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.469633
• LogD (pH = 7.4): 2.4696107
• Log P: 2.4696338
• 摩尔折射率: 109.2893 cm^3
• 极化性: 42.353653 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.28
• LOG S: -5.54
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3