N-(4-chloro-2-methylphenyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

• ChemBase编号: 707634
• 分子式: C18H25ClN4O2
• 平均质量: 364.8697
• 单一同位素质量: 364.16660374
• SMILES: C(=O)(N1CC2(N(CC1)C)CCC(=O)NCC2)Nc1c(cc(cc1)Cl)C
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)Nc1ccc(cc1C)Cl
• InChI: InChI=1S/C18H25ClN4O2/c1-13-11-14(19)3-4-15(13)21-17(25)23-10-9-22(2)18(12-23)6-5-16(24)20-8-7-18/h3-4,11H,5-10,12H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: GJPFKQIWJSDXIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-2-methylphenyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• IUPAC传统名: N-(4-chloro-2-methylphenyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• 别名: N-(4-chloro-2-methylphenyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.478396
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.85243833
• LogD (pH = 7.4): 0.9075726
• Log P: 1.5817097
• 摩尔折射率: 100.0013 cm^3
• 极化性: 37.85069 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.12
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 1