N-(3,5-dimethylphenyl)-3-{1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}-3-oxopropanamide

• ChemBase编号: 325831
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)CC(=O)Nc1cc(cc(c1)C)C)CC2
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)C(=O)CC(=O)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C20H28N4O3/c1-14-10-15(2)12-16(11-14)22-17(25)13-18(26)24-7-4-20(5-8-24)19(27)21-6-9-23(20)3/h10-12H,4-9,13H2,1-3H3,(H,21,27)(H,22,25)
• InChIKey: BENKULDCQFQODR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.058565
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5255928
• LogD (pH = 7.4): 0.6603002
• Log P: 0.748582
• 摩尔折射率: 105.2885 cm^3
• 极化性: 39.655598 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.55
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3