N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 537184
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: C1(C2(OC(=O)C1)CCCC2)C(=O)NCC(N1Cc2c(CC1)cccc2)(C)C
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)NCC(N1CCc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C22H30N2O3/c1-21(2,24-12-9-16-7-3-4-8-17(16)14-24)15-23-20(26)18-13-19(25)27-22(18)10-5-6-11-22/h3-4,7-8,18H,5-6,9-15H2,1-2H3,(H,23,26)
• InChIKey: KHFXMNXZBOAWBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-methylpropyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.70788
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.07631183
• LogD (pH = 7.4): 1.850407
• Log P: 2.7035651
• 摩尔折射率: 104.414 cm^3
• 极化性: 41.02518 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.61
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4