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

• ChemBase编号: 705968
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(c1c3c(ccn1)cccc3)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)c1nccc2c1cccc2)C1CC1
• InChI: InChI=1S/C22H25N3O3/c26-20(16-5-6-16)25-14-22(13-18(25)21(27)28)8-11-24(12-9-22)19-17-4-2-1-3-15(17)7-10-23-19/h1-4,7,10,16,18H,5-6,8-9,11-14H2,(H,27,28)
• InChIKey: CJNGQJRAQNHLHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8103867
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8233615
• LogD (pH = 7.4): 0.12813343
• Log P: 0.84972143
• 摩尔折射率: 105.5293 cm^3
• 极化性: 41.54295 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: 1.8
• LOG S: -3.5
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3