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

• ChemBase编号: 662606
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CCC2(CN(C(=O)C2)CCCc2ccccc2)CC1
• Canonical SMILES: O=C1CC2(CN1CCCc1ccccc1)CCN(CC2)C(=O)C1NC(=O)N(C1)C
• InChI: InChI=1S/C22H30N4O3/c1-24-15-18(23-21(24)29)20(28)25-12-9-22(10-13-25)14-19(27)26(16-22)11-5-8-17-6-3-2-4-7-17/h2-4,6-7,18H,5,8-16H2,1H3,(H,23,29)
• InChIKey: RZTRGYDQULUXLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.418713
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36369577
• LogD (pH = 7.4): 0.3636958
• Log P: 0.36369616
• 摩尔折射率: 109.8389 cm^3
• 极化性: 42.38711 Å^3
• 极化表面积: 72.96 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: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.58
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5