5-benzyl-5-(1-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 621242
• 分子式: C25H31N3O5
• 平均质量: 453.53074
• 单一同位素质量: 453.22637111
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)C2C3(OC(=O)C2)CCCCC3)CC1)Cc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1)C1CCN(CC1)C(=O)C1CC(=O)OC21CCCCC2
• InChI: InChI=1S/C25H31N3O5/c29-20-15-19(24(33-20)11-5-2-6-12-24)21(30)28-13-9-18(10-14-28)25(22(31)26-23(32)27-25)16-17-7-3-1-4-8-17/h1,3-4,7-8,18-19H,2,5-6,9-16H2,(H2,26,27,31,32)
• InChIKey: KXTDSOTXLKJASR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-5-(1-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-5-(1-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-benzyl-5-{1-[(2-oxo-1-oxaspiro[4.5]dec-4-yl)carbonyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.164283
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.039708
• LogD (pH = 7.4): 2.0389793
• Log P: 2.0397174
• 摩尔折射率: 119.3181 cm^3
• 极化性: 46.8447 Å^3
• 极化表面积: 104.81 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: 5
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.91
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 4