5-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane-8-carbonyl}pyridine-2-carbonitrile

• ChemBase编号: 710565
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(C(=O)c1cnc(C#N)cc1)CC2
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C22H24N4O/c1-25-16-19(17-5-3-2-4-6-17)13-22(25)9-11-26(12-10-22)21(27)18-7-8-20(14-23)24-15-18/h2-8,15,19H,9-13,16H2,1H3
• InChIKey: VAINBAQVNZWYPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane-8-carbonyl}pyridine-2-carbonitrile
• IUPAC传统名: 5-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane-8-carbonyl}pyridine-2-carbonitrile
• 别名: 5-[(1-methyl-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)carbonyl]-2-pyridinecarbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2719684
• LogD (pH = 7.4): -0.12755427
• Log P: 2.1506615
• 摩尔折射率: 105.5708 cm^3
• 极化性: 40.26163 Å^3
• 极化表面积: 60.23 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: 4
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.52
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 2