2-benzyl-8-(1-methyl-2-oxoimidazolidine-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 847382
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CCC2(CN(C(=O)C2)Cc2ccccc2)CC1
• Canonical SMILES: O=C1CC2(CN1Cc1ccccc1)CCN(CC2)C(=O)C1NC(=O)N(C1)C
• InChI: InChI=1S/C20H26N4O3/c1-22-13-16(21-19(22)27)18(26)23-9-7-20(8-10-23)11-17(25)24(14-20)12-15-5-3-2-4-6-15/h2-6,16H,7-14H2,1H3,(H,21,27)
• InChIKey: CWZWNXACSBWWQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-8-(1-methyl-2-oxoimidazolidine-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-benzyl-8-(1-methyl-2-oxoimidazolidine-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-benzyl-8-[(1-methyl-2-oxo-4-imidazolidinyl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 13.438055
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.36953387
• LogD (pH = 7.4): -0.36953405
• Log P: -0.3695337
• 摩尔折射率: 100.4829 cm^3
• 极化性: 38.71258 Å^3
• 极化表面积: 72.96 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: 3
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.55
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3