8-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 557930
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)Cn1c(=O)cccc1)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C19H27N3O4/c1-2-8-22-14-19(12-15(22)18(25)26)6-10-20(11-7-19)17(24)13-21-9-4-3-5-16(21)23/h3-5,9,15H,2,6-8,10-14H2,1H3,(H,25,26)
• InChIKey: KMJQLBDJTVNARK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[2-(2-oxopyridin-1-yl)acetyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(2-oxo-1(2H)-pyridinyl)acetyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.6736505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.41072
• LogD (pH = 7.4): -2.4108958
• Log P: -2.4106896
• 摩尔折射率: 98.6803 cm^3
• 极化性: 37.5496 Å^3
• 极化表面积: 81.16 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: 0.41
• LOG S: -4.25
• 极化表面积: 82.85 Å^2
• 可自由旋转的化学键: 5