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

• ChemBase编号: 427091
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(N2CCC3(CC(NC3)C(=O)O)CC2)c2c(ccn1)cccc2
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)c1nccc2c1cccc2
• InChI: InChI=1S/C18H21N3O2/c22-17(23)15-11-18(12-20-15)6-9-21(10-7-18)16-14-4-2-1-3-13(14)5-8-19-16/h1-5,8,15,20H,6-7,9-12H2,(H,22,23)
• InChIKey: PQXSSMDUXVDIBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.700398
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3989848
• LogD (pH = 7.4): -0.40893435
• Log P: -0.3291434
• 摩尔折射率: 88.5642 cm^3
• 极化性: 35.228798 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 1.63
• LOG S: -4.93
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2