2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 502083
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CC2(C(=O)N(CCC2)CCO)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)c1nc(C)cc(c1C#N)C
• InChI: InChI=1S/C18H24N4O2/c1-13-10-14(2)20-16(15(13)11-19)22-7-5-18(12-22)4-3-6-21(8-9-23)17(18)24/h10,23H,3-9,12H2,1-2H3
• InChIKey: QKROPYSACWKIIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1756911
• LogD (pH = 7.4): 1.2201712
• Log P: 1.2207695
• 摩尔折射率: 92.9027 cm^3
• 极化性: 34.73523 Å^3
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.82
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 3