1-{3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethane-1,2-dione

• ChemBase编号: 438231
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C(=O)(N1Cc2c(CC1)cccc2)C(=O)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H23N3O3/c23-16-11-19(13-20-16)6-9-21(10-7-19)17(24)18(25)22-8-5-14-3-1-2-4-15(14)12-22/h1-4H,5-13H2,(H,20,23)
• InChIKey: IQZVWRWRTQXEIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-{3-oxo-2,8-diazaspiro[4.5]decan-8-yl}ethane-1,2-dione
• 别名: 8-[3,4-dihydroisoquinolin-2(1H)-yl(oxo)acetyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.228927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.0022723821
• LogD (pH = 7.4): -0.0022723565
• Log P: -0.0022722983
• 摩尔折射率: 93.2564 cm^3
• 极化性: 35.725533 Å^3
• 极化表面积: 69.72 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: 0.44
• LOG S: -2.06
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1