9-{1-[(4-methylphenyl)amino]cyclohexanecarbonyl}-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 645190
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: C(=O)(C1(Nc2ccc(cc2)C)CCCCC1)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: Cc1ccc(cc1)NC1(CCCCC1)C(=O)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C22H32N4O2/c1-17-5-7-18(8-6-17)25-22(9-3-2-4-10-22)20(28)26-15-11-21(12-16-26)19(27)23-13-14-24-21/h5-8,24-25H,2-4,9-16H2,1H3,(H,23,27)
• InChIKey: DBFUIWWISWCAJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{1-[(4-methylphenyl)amino]cyclohexanecarbonyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-{1-[(4-methylphenyl)amino]cyclohexanecarbonyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-({1-[(4-methylphenyl)amino]cyclohexyl}carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 14.107639
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.007719721
• LogD (pH = 7.4): 1.489798
• Log P: 1.700353
• 摩尔折射率: 111.0779 cm^3
• 极化性: 42.613834 Å^3
• 极化表面积: 73.47 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: 3
• 质子供体: 3
• Log P: 1.69
• LOG S: -3.45
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 3