N-(3-ethylphenyl)-4-oxo-4-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}butanamide

• ChemBase编号: 402977
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C12(C(=O)NCCN1)CCN(C(=O)CCC(=O)Nc1cc(ccc1)CC)CC2
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C20H28N4O3/c1-2-15-4-3-5-16(14-15)23-17(25)6-7-18(26)24-12-8-20(9-13-24)19(27)21-10-11-22-20/h3-5,14,22H,2,6-13H2,1H3,(H,21,27)(H,23,25)
• InChIKey: RCQJLGKQCHQPGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethylphenyl)-4-oxo-4-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}butanamide
• IUPAC传统名: N-(3-ethylphenyl)-4-oxo-4-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}butanamide
• 别名: N-(3-ethylphenyl)-4-oxo-4-(5-oxo-1,4,9-triazaspiro[5.5]undec-9-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.750779
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4626014
• LogD (pH = 7.4): 0.018752351
• Log P: 0.22931565
• 摩尔折射率: 104.1028 cm^3
• 极化性: 39.730587 Å^3
• 极化表面积: 90.54 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: 4
• 质子供体: 3
• Log P: 0.59
• LOG S: -2.42
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 5