9-(isoquinolin-1-yl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 388064
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: C12(C(=O)NCCN1C)CCN(c1c3c(ccn1)cccc3)CC2
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)c1nccc2c1cccc2
• InChI: InChI=1S/C18H22N4O/c1-21-13-10-20-17(23)18(21)7-11-22(12-8-18)16-15-5-3-2-4-14(15)6-9-19-16/h2-6,9H,7-8,10-13H2,1H3,(H,20,23)
• InChIKey: UHSCFPLEGYPPQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(isoquinolin-1-yl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-(isoquinolin-1-yl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-isoquinolin-1-yl-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 14.192745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9173933
• LogD (pH = 7.4): 1.2215997
• Log P: 1.4256966
• 摩尔折射率: 91.4188 cm^3
• 极化性: 35.939945 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.27
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 1