6-{2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-3-carboxylic acid

• ChemBase编号: 620699
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(c1ncc(C(=O)O)cc1)CC2)C
• Canonical SMILES: O=C1N(C)CC2(CC1c1ccccc1)CCN(CC2)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C22H25N3O3/c1-24-15-22(13-18(20(24)26)16-5-3-2-4-6-16)9-11-25(12-10-22)19-8-7-17(14-23-19)21(27)28/h2-8,14,18H,9-13,15H2,1H3,(H,27,28)
• InChIKey: XFPVRVPLOUPDPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-3-carboxylic acid
• IUPAC传统名: 6-{2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-3-carboxylic acid
• 别名: 6-(2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 1.9783473
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9610831
• LogD (pH = 7.4): 0.0062471014
• Log P: 1.0151863
• 摩尔折射率: 107.731 cm^3
• 极化性: 40.65939 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: 2.49
• LOG S: -4.09
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3