5-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-5-oxopentanamide

• ChemBase编号: 835729
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CCCC(=O)N)CCC2(CC(CN(C2)CC)c2ccccc2)CC1
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)CCCC(=O)N)c1ccccc1
• InChI: InChI=1S/C22H33N3O2/c1-2-24-16-19(18-7-4-3-5-8-18)15-22(17-24)11-13-25(14-12-22)21(27)10-6-9-20(23)26/h3-5,7-8,19H,2,6,9-17H2,1H3,(H2,23,26)
• InChIKey: HYZIYHZZLHAMCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-5-oxopentanamide
• IUPAC传统名: 5-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-5-oxopentanamide
• 别名: 5-(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)-5-oxopentanamide

理论计算性质

JChem

• Acid pKa: 16.218472
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8369265
• LogD (pH = 7.4): -0.632458
• Log P: 1.5715809
• 摩尔折射率: 108.4276 cm^3
• 极化性: 42.20179 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: 2.17
• LOG S: -3.76
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 6