2-{7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-6-methylpyridine-3-carboxylic acid

• ChemBase编号: 738027
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(c(C(=O)O)ccc(n1)C)N1CC2(C(=O)N(C3CCCCC3)CCC2)CC1
• Canonical SMILES: Cc1ccc(c(n1)N1CCC2(C1)CCCN(C2=O)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C21H29N3O3/c1-15-8-9-17(19(25)26)18(22-15)23-13-11-21(14-23)10-5-12-24(20(21)27)16-6-3-2-4-7-16/h8-9,16H,2-7,10-14H2,1H3,(H,25,26)
• InChIKey: AUQLEBWIDQZUII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-6-methylpyridine-3-carboxylic acid
• IUPAC传统名: 2-{7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-6-methylpyridine-3-carboxylic acid
• 别名: 2-(7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)-6-methylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.655616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8720281
• LogD (pH = 7.4): 0.48419124
• Log P: 0.87846535
• 摩尔折射率: 104.118 cm^3
• 极化性: 39.485344 Å^3
• 极化表面积: 73.74 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: 2.6
• LOG S: -4.13
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3