N-(4-methylphenyl)-3-oxo-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 408525
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Nc1ccc(cc1)C)CC2)Cc1cnccc1
• Canonical SMILES: Cc1ccc(cc1)NC(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C23H28N4O2/c1-18-4-6-20(7-5-18)25-22(29)26-13-10-23(11-14-26)9-8-21(28)27(17-23)16-19-3-2-12-24-15-19/h2-7,12,15H,8-11,13-14,16-17H2,1H3,(H,25,29)
• InChIKey: NAWKRGLNYXINOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methylphenyl)-3-oxo-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: N-(4-methylphenyl)-3-oxo-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: N-(4-methylphenyl)-3-oxo-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 13.797491
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1572537
• LogD (pH = 7.4): 2.2285185
• Log P: 2.2295282
• 摩尔折射率: 114.0501 cm^3
• 极化性: 43.12436 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 1.72
• LOG S: -2.23
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3