N-(3-cyano-4-methoxyphenyl)-2-(dimethylamino)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide

• ChemBase编号: 790152
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: C1(=NC2(C(=O)N1)CCN(C(=O)Nc1cc(C#N)c(cc1)OC)CC2)N(C)C
• Canonical SMILES: N#Cc1cc(ccc1OC)NC(=O)N1CCC2(CC1)N=C(NC2=O)N(C)C
• InChI: InChI=1S/C18H22N6O3/c1-23(2)16-21-15(25)18(22-16)6-8-24(9-7-18)17(26)20-13-4-5-14(27-3)12(10-13)11-19/h4-5,10H,6-9H2,1-3H3,(H,20,26)(H,21,22,25)
• InChIKey: CPTQZYDRCSFICH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyano-4-methoxyphenyl)-2-(dimethylamino)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide
• IUPAC传统名: N-(3-cyano-4-methoxyphenyl)-2-(dimethylamino)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide
• 别名: N-(3-cyano-4-methoxyphenyl)-2-(dimethylamino)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide

理论计算性质

JChem

• Acid pKa: 12.935231
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.1940795
• LogD (pH = 7.4): 0.2375705
• Log P: 0.2471647
• 摩尔折射率: 100.3733 cm^3
• 极化性: 37.112274 Å^3
• 极化表面积: 110.06 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: 5
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.81
• 极化表面积: 110.06 Å^2
• 可自由旋转的化学键: 3