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

• ChemBase编号: 628813
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)CCC(=O)N)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)CCC(=O)N)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C21H29N3O3/c1-2-23-15-21(14-17(20(23)27)16-6-4-3-5-7-16)10-12-24(13-11-21)19(26)9-8-18(22)25/h3-7,17H,2,8-15H2,1H3,(H2,22,25)
• InChIKey: WMCXRJPXNLFHRL-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}-4-oxobutanamide
• IUPAC传统名: 4-{2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-4-oxobutanamide
• 别名: 4-(2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 16.292442
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.35312527
• LogD (pH = 7.4): 0.35312548
• Log P: 0.35312548
• 摩尔折射率: 103.555 cm^3
• 极化性: 40.125607 Å^3
• 极化表面积: 83.71 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: 0.94
• LOG S: -2.71
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 5