5,5-dimethyl-3-(2-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase编号: 636028
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Sc1ccccc1C)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C19H25N3O3S/c1-13-6-4-5-7-15(13)26-14-8-10-21(11-9-14)16(23)12-22-17(24)19(2,3)20-18(22)25/h4-7,14H,8-12H2,1-3H3,(H,20,25)
• InChIKey: YJYFEOMTMBBABB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-3-(2-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5,5-dimethyl-3-(2-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• 别名: 5,5-dimethyl-3-(2-{4-[(2-methylphenyl)thio]-1-piperidinyl}-2-oxoethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.505437
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6373432
• LogD (pH = 7.4): 1.6373099
• Log P: 1.6373436
• 摩尔折射率: 102.2697 cm^3
• 极化性: 39.425842 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.17
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4