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

• ChemBase编号: 372986
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(occ2)C)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NC(C(=O)N1C1Cc2c(C1)cccc2)(C)C1CCN(CC1)C(=O)c1ccoc1C
• InChI: InChI=1S/C24H27N3O4/c1-15-20(9-12-31-15)21(28)26-10-7-18(8-11-26)24(2)22(29)27(23(30)25-24)19-13-16-5-3-4-6-17(16)14-19/h3-6,9,12,18-19H,7-8,10-11,13-14H2,1-2H3,(H,25,30)
• InChIKey: LYTDEBFDQZRVPT-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-methylfuran-3-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-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-(2-methyl-3-furoyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.215412
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4392493
• LogD (pH = 7.4): 2.4391844
• Log P: 2.4392502
• 摩尔折射率: 115.6227 cm^3
• 极化性: 43.750484 Å^3
• 极化表面积: 82.86 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: 1.86
• LOG S: -5.99
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 3