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

• ChemBase编号: 721911
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CCC(=O)NC)CCC2(CC(CN(C2)CC)c2ccccc2)CC1
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)CCC(=O)NC)c1ccccc1
• InChI: InChI=1S/C22H33N3O2/c1-3-24-16-19(18-7-5-4-6-8-18)15-22(17-24)11-13-25(14-12-22)21(27)10-9-20(26)23-2/h4-8,19H,3,9-17H2,1-2H3,(H,23,26)
• InChIKey: ICXLAOWRLSDXHN-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}-N-methyl-4-oxobutanamide
• IUPAC传统名: 4-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-N-methyl-4-oxobutanamide
• 别名: 4-(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)-N-methyl-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.908181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.057819
• LogD (pH = 7.4): -0.85335064
• Log P: 1.3506882
• 摩尔折射率: 108.7233 cm^3
• 极化性: 42.20179 Å^3
• 极化表面积: 52.65 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: 2.14
• LOG S: -3.74
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5