7-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

• ChemBase编号: 551712
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: N1(C(=O)c2cc(C#CC(O)(C)C)ccc2)Cc2c(c(C#N)c(nc2)C)CC1
• Canonical SMILES: N#Cc1c(C)ncc2c1CCN(C2)C(=O)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C22H21N3O2/c1-15-20(12-23)19-8-10-25(14-18(19)13-24-15)21(26)17-6-4-5-16(11-17)7-9-22(2,3)27/h4-6,11,13,27H,8,10,14H2,1-3H3
• InChIKey: HOWXRFXAXUNWIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile
• IUPAC传统名: 7-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
• 别名: 7-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.712739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.208922
• LogD (pH = 7.4): 2.209038
• Log P: 2.2090397
• 摩尔折射率: 102.513 cm^3
• 极化性: 38.961174 Å^3
• 极化表面积: 77.22 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: 1.37
• LOG S: -3.26
• 极化表面积: 77.22 Å^2
• 可自由旋转的化学键: 3