4-{2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}butanamide

• ChemBase编号: 723470
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(CC2)CCCC(=O)N)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)CCCC(=O)N)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C21H31N3O2/c1-2-24-16-21(10-13-23(14-11-21)12-6-9-19(22)25)15-18(20(24)26)17-7-4-3-5-8-17/h3-5,7-8,18H,2,6,9-16H2,1H3,(H2,22,25)
• InChIKey: YUGHJZIZNUFVTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}butanamide
• IUPAC传统名: 4-{2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}butanamide
• 别名: 4-(2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)butanamide

理论计算性质

JChem

• Acid pKa: 16.586851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0510483
• LogD (pH = 7.4): -0.6877153
• Log P: 1.3050257
• 摩尔折射率: 103.9295 cm^3
• 极化性: 40.43544 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.19
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 6