3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 333805
• 分子式: C25H30N4O3S
• 平均质量: 466.5957
• 单一同位素质量: 466.20386184
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CCc2c(ncs2)C)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(N1CCC(CC1)C1(C)NC(=O)N(C1=O)C1Cc2c(C1)cccc2)CCc1scnc1C
• InChI: InChI=1S/C25H30N4O3S/c1-16-21(33-15-26-16)7-8-22(30)28-11-9-19(10-12-28)25(2)23(31)29(24(32)27-25)20-13-17-5-3-4-6-18(17)14-20/h3-6,15,19-20H,7-14H2,1-2H3,(H,27,32)
• InChIKey: WIJWJFKUCSZITP-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-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.435083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4464457
• LogD (pH = 7.4): 2.4467359
• Log P: 2.4467797
• 摩尔折射率: 126.35 cm^3
• 极化性: 48.548588 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -6.45
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5