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

• ChemBase编号: 582808
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(c1c3c(ccn1)cccc3)CC2)C(=O)C
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)c1nccc2c1cccc2
• InChI: InChI=1S/C20H23N3O3/c1-14(24)23-13-20(12-17(23)19(25)26)7-10-22(11-8-20)18-16-5-3-2-4-15(16)6-9-21-18/h2-6,9,17H,7-8,10-13H2,1H3,(H,25,26)
• InChIKey: AQOOSOYOAPGSFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-(isoquinolin-1-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-(isoquinolin-1-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-(1-isoquinolinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7973015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.04269775
• LogD (pH = 7.4): -0.65236
• Log P: 0.06882686
• 摩尔折射率: 98.1301 cm^3
• 极化性: 38.588432 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.0
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2