6-{2-[(3-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}pyridine-2-carbonitrile

• ChemBase编号: 700673
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: N1(C(=O)CC2(C1)CCN(c1nc(C#N)ccc1)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)c1cccc(n1)C#N
• InChI: InChI=1S/C22H24N4O2/c1-28-19-6-2-4-17(12-19)15-26-16-22(13-21(26)27)8-10-25(11-9-22)20-7-3-5-18(14-23)24-20/h2-7,12H,8-11,13,15-16H2,1H3
• InChIKey: ZIUCIFXUKOVLJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[(3-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-{2-[(3-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}pyridine-2-carbonitrile
• 别名: 6-[2-(3-methoxybenzyl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]-2-pyridinecarbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7064893
• LogD (pH = 7.4): 2.706794
• Log P: 2.7067978
• 摩尔折射率: 107.6297 cm^3
• 极化性: 40.84125 Å^3
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.16
• LOG S: -4.05
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 4