3-methyl-7-[2-(1-oxo-1,2-dihydroisoquinolin-2-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 496200
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: n1(c(=O)c2c(cc1)cccc2)CC(=O)N1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)OC(=O)N(C2)C)Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C19H21N3O4/c1-20-12-19(26-18(20)25)8-4-9-22(13-19)16(23)11-21-10-7-14-5-2-3-6-15(14)17(21)24/h2-3,5-7,10H,4,8-9,11-13H2,1H3
• InChIKey: DANJBYJJHQIMBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[2-(1-oxo-1,2-dihydroisoquinolin-2-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-[2-(1-oxoisoquinolin-2-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 2-[2-(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]dec-7-yl)-2-oxoethyl]isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 16.265133
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7489369
• LogD (pH = 7.4): 0.74893695
• Log P: 0.74893695
• 摩尔折射率: 95.0784 cm^3
• 极化性: 36.06289 Å^3
• 极化表面积: 70.16 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: 0
• Log P: 1.33
• LOG S: -2.93
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 2