6-{3-oxo-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-3-carboxylic acid

• ChemBase编号: 384026
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: N1(C(=O)CCC2(C1)CCN(c1ncc(C(=O)O)cc1)CC2)CCc1ncccc1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccn1)CCN(CC2)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C22H26N4O3/c27-20-6-8-22(16-26(20)12-7-18-3-1-2-11-23-18)9-13-25(14-10-22)19-5-4-17(15-24-19)21(28)29/h1-5,11,15H,6-10,12-14,16H2,(H,28,29)
• InChIKey: MJGWZJJCPJHGFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.9774048
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.07172572
• LogD (pH = 7.4): -0.84045917
• Log P: 0.026759632
• 摩尔折射率: 109.6944 cm^3
• 极化性: 41.615097 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.12
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 5