N-{[8-(1-oxo-1,2-dihydroisoquinoline-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase编号: 458046
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(C(=O)N2CCC3(OC(CNC(=O)C)CC3)CC2)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)C(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C21H25N3O4/c1-14(25)22-12-15-6-7-21(28-15)8-10-24(11-9-21)20(27)18-13-23-19(26)17-5-3-2-4-16(17)18/h2-5,13,15H,6-12H2,1H3,(H,22,25)(H,23,26)
• InChIKey: OXSWEHCODDDWFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(1-oxo-1,2-dihydroisoquinoline-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• IUPAC传统名: N-{[8-(1-oxo-2H-isoquinoline-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• 别名: N-({8-[(1-oxo-1,2-dihydroisoquinolin-4-yl)carbonyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.58263
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.17189248
• LogD (pH = 7.4): -0.1719167
• Log P: -0.1718914
• 摩尔折射率: 104.0205 cm^3
• 极化性: 39.723904 Å^3
• 极化表面积: 87.74 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: 2
• Log P: -0.51
• LOG S: -2.87
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 3