N-(3-cyanophenyl)-2,8-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 564463
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: C(=O)(N1CC2(CC1)CCNCC2)Nc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)N1CCC2(C1)CCNCC2
• InChI: InChI=1S/C16H20N4O/c17-11-13-2-1-3-14(10-13)19-15(21)20-9-6-16(12-20)4-7-18-8-5-16/h1-3,10,18H,4-9,12H2,(H,19,21)
• InChIKey: FRZIQHMVYLYNOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyanophenyl)-2,8-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N-(3-cyanophenyl)-2,8-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-(3-cyanophenyl)-2,8-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.057075
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.030314
• LogD (pH = 7.4): -1.3428956
• Log P: 1.1896858
• 摩尔折射率: 82.7536 cm^3
• 极化性: 31.132156 Å^3
• 极化表面积: 68.16 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.74
• 极化表面积: 68.16 Å^2
• 可自由旋转的化学键: 1