7-(2-hydroxyethyl)-2-(1-oxo-1,2-dihydroisoquinoline-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 429117
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CCO)CC2)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C20H23N3O4/c24-11-10-22-8-3-6-20(19(22)27)7-9-23(13-20)18(26)16-12-21-17(25)15-5-2-1-4-14(15)16/h1-2,4-5,12,24H,3,6-11,13H2,(H,21,25)
• InChIKey: OJZWRPMEXXMOBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-(1-oxo-1,2-dihydroisoquinoline-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-(1-oxo-2H-isoquinoline-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 4-{[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 11.582517
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2824678
• LogD (pH = 7.4): -0.2824918
• Log P: -0.28246653
• 摩尔折射率: 99.9558 cm^3
• 极化性: 37.819355 Å^3
• 极化表面积: 89.95 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: -0.32
• LOG S: -2.93
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 3