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

• ChemBase编号: 505683
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Nc1cc(C#N)ccc1)CC2)Cc1cnccc1
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C23H25N5O2/c24-14-18-3-1-5-20(13-18)26-22(30)27-11-8-23(9-12-27)7-6-21(29)28(17-23)16-19-4-2-10-25-15-19/h1-5,10,13,15H,6-9,11-12,16-17H2,(H,26,30)
• InChIKey: BYAMIJFNRDTPRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0596695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4999286
• LogD (pH = 7.4): 1.5711925
• Log P: 1.572203
• 摩尔折射率: 114.7305 cm^3
• 极化性: 43.195957 Å^3
• 极化表面积: 89.33 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: 1
• Log P: 1.37
• LOG S: -2.28
• 极化表面积: 89.33 Å^2
• 可自由旋转的化学键: 3