N-(5-carbamoyl-2-methylphenyl)-10-oxo-3,9-diazaspiro[5.6]dodecane-3-carboxamide

• ChemBase编号: 847586
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C(=O)(N1CCC2(CC1)CCC(=O)NCC2)Nc1cc(C(=O)N)ccc1C
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)C(=O)Nc1cc(ccc1C)C(=O)N
• InChI: InChI=1S/C19H26N4O3/c1-13-2-3-14(17(20)25)12-15(13)22-18(26)23-10-7-19(8-11-23)5-4-16(24)21-9-6-19/h2-3,12H,4-11H2,1H3,(H2,20,25)(H,21,24)(H,22,26)
• InChIKey: ULUGCFSZHIUYDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-carbamoyl-2-methylphenyl)-10-oxo-3,9-diazaspiro[5.6]dodecane-3-carboxamide
• IUPAC传统名: N-(5-carbamoyl-2-methylphenyl)-10-oxo-3,9-diazaspiro[5.6]dodecane-3-carboxamide
• 别名: N-[5-(aminocarbonyl)-2-methylphenyl]-10-oxo-3,9-diazaspiro[5.6]dodecane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.177477
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.63835216
• LogD (pH = 7.4): 0.63835233
• Log P: 0.63835293
• 摩尔折射率: 100.5311 cm^3
• 极化性: 37.299606 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.39
• LOG S: -2.79
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 2