5-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-(2-methylpropyl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 511420
• 分子式: C26H33N3O4S
• 平均质量: 483.62292
• 单一同位素质量: 483.21917755
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc3c(OCO3)cc2)CC1)CC(C)C)CCc1sccc1
• Canonical SMILES: CC(CC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C26H33N3O4S/c1-18(2)15-26(24(30)29(25(31)27-26)12-9-21-4-3-13-34-21)20-7-10-28(11-8-20)16-19-5-6-22-23(14-19)33-17-32-22/h3-6,13-14,18,20H,7-12,15-17H2,1-2H3,(H,27,31)
• InChIKey: GRYSYPZSUCVWNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-(2-methylpropyl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-(2-methylpropyl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-[1-(1,3-benzodioxol-5-ylmethyl)-4-piperidinyl]-5-isobutyl-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.38664
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8849733
• LogD (pH = 7.4): 3.6562498
• Log P: 4.4334173
• 摩尔折射率: 131.0915 cm^3
• 极化性: 51.163242 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.43
• LOG S: -5.27
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7