6-methyl-2-[6-oxo-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile

• ChemBase编号: 683305
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: C12(C(=O)N(C(C)C)CCC2)CN(c2c(C#N)ccc(n2)C)CC1
• Canonical SMILES: N#Cc1ccc(nc1N1CCC2(C1)CCCN(C2=O)C(C)C)C
• InChI: InChI=1S/C18H24N4O/c1-13(2)22-9-4-7-18(17(22)23)8-10-21(12-18)16-15(11-19)6-5-14(3)20-16/h5-6,13H,4,7-10,12H2,1-3H3
• InChIKey: DVLWDRSOACCXBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[6-oxo-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-{7-isopropyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-6-methylpyridine-3-carbonitrile
• 别名: 2-(7-isopropyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)-6-methylnicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1660686
• LogD (pH = 7.4): 2.1707728
• Log P: 2.170833
• 摩尔折射率: 90.7366 cm^3
• 极化性: 34.1764 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: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.59
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 2