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

• ChemBase编号: 323466
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CCC)CC2)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C21H25N3O3/c1-2-10-23-11-5-8-21(20(23)27)9-12-24(14-21)19(26)17-13-22-18(25)16-7-4-3-6-15(16)17/h3-4,6-7,13H,2,5,8-12,14H2,1H3,(H,22,25)
• InChIKey: CEHAVTSXLVKQFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.37
• LOG S: -3.05
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 102.9361 cm^3
• 极化性: 39.009323 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.582561
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2869642
• LogD (pH = 7.4): 1.2869406
• Log P: 1.2869658