2-ethyl-8-(1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 730620
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1C(=O)c2c(CC1C(=O)N1CCC3(CN(C(=O)C3)CC)CC1)cccc2
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)C1NC(=O)c2c(C1)cccc2
• InChI: InChI=1S/C20H25N3O3/c1-2-22-13-20(12-17(22)24)7-9-23(10-8-20)19(26)16-11-14-5-3-4-6-15(14)18(25)21-16/h3-6,16H,2,7-13H2,1H3,(H,21,25)
• InChIKey: XHLKMUYXQSUGPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-(1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-(1-oxo-3,4-dihydro-2H-isoquinoline-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 3-[(2-ethyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)carbonyl]-3,4-dihydro-1(2H)-isoquinolinone

理论计算性质

JChem

• Acid pKa: 14.7926855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.21458213
• LogD (pH = 7.4): 0.21458241
• Log P: 0.21458243
• 摩尔折射率: 98.0979 cm^3
• 极化性: 37.351326 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.24
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2