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

• ChemBase编号: 670463
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CCC(=O)N)CCC2(CC(CN(C2)CC)c2ccccc2)CC1
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)CCC(=O)N)c1ccccc1
• InChI: InChI=1S/C21H31N3O2/c1-2-23-15-18(17-6-4-3-5-7-17)14-21(16-23)10-12-24(13-11-21)20(26)9-8-19(22)25/h3-7,18H,2,8-16H2,1H3,(H2,22,25)
• InChIKey: JBCCETXTFOEYHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-4-oxobutanamide
• IUPAC传统名: 4-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-4-oxobutanamide
• 别名: 4-(2-ethyl-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): -2.281495
• LogD (pH = 7.4): -1.0770266
• Log P: 1.1270123
• 摩尔折射率: 103.8266 cm^3
• 极化性: 40.359318 Å^3
• 极化表面积: 66.64 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: 1.95
• LOG S: -3.47
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5