N-(3-cyanophenyl)-7-cyclopentyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 694531
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C12(C(=O)N(C3CCCC3)CCC2)CN(C(=O)Nc2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)N1CCC2(C1)CCCN(C2=O)C1CCCC1
• InChI: InChI=1S/C21H26N4O2/c22-14-16-5-3-6-17(13-16)23-20(27)24-12-10-21(15-24)9-4-11-25(19(21)26)18-7-1-2-8-18/h3,5-6,13,18H,1-2,4,7-12,15H2,(H,23,27)
• InChIKey: UVEYDPDWTWAXED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyanophenyl)-7-cyclopentyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N-(3-cyanophenyl)-7-cyclopentyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-(3-cyanophenyl)-7-cyclopentyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.053935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.487468
• LogD (pH = 7.4): 2.487469
• Log P: 2.48747
• 摩尔折射率: 104.1388 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: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.34
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 2