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

• ChemBase编号: 368662
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Nc1cc(C#N)ccc1)CC2)CC1CC1
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C21H26N4O2/c22-13-17-2-1-3-18(12-17)23-20(27)24-10-8-21(9-11-24)7-6-19(26)25(15-21)14-16-4-5-16/h1-3,12,16H,4-11,14-15H2,(H,23,27)
• InChIKey: HLLVLLIOPQWUSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0596695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8459791
• LogD (pH = 7.4): 1.8459786
• Log P: 1.8459796
• 摩尔折射率: 104.2168 cm^3
• 极化性: 39.302307 Å^3
• 极化表面积: 76.44 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: 2.11
• LOG S: -3.94
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 3