N-(4-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-4-oxobutyl)acetamide

• ChemBase编号: 663899
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: N1(C(=O)CCCNC(=O)C)CCC2(CC(CN(C2)CC)c2ccccc2)CC1
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)CCCNC(=O)C)c1ccccc1
• InChI: InChI=1S/C23H35N3O2/c1-3-25-17-21(20-8-5-4-6-9-20)16-23(18-25)11-14-26(15-12-23)22(28)10-7-13-24-19(2)27/h4-6,8-9,21H,3,7,10-18H2,1-2H3,(H,24,27)
• InChIKey: ILYATQKFGRYJKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.904742
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8790246
• LogD (pH = 7.4): -0.67455614
• Log P: 1.5294827
• 摩尔折射率: 113.369 cm^3
• 极化性: 44.04461 Å^3
• 极化表面积: 52.65 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: 2.35
• LOG S: -4.02
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6