2-ethyl-9-(1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 735482
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1C(=O)c2c(CC1C(=O)N1CCC3(CN(C(=O)CC3)CC)CC1)cccc2
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)C2NC(=O)c3c(C2)cccc3)CCC1=O
• InChI: InChI=1S/C21H27N3O3/c1-2-23-14-21(8-7-18(23)25)9-11-24(12-10-21)20(27)17-13-15-5-3-4-6-16(15)19(26)22-17/h3-6,17H,2,7-14H2,1H3,(H,22,26)
• InChIKey: MHJKGXSVWKTSIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-(1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-(1-oxo-3,4-dihydro-2H-isoquinoline-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[(1-oxo-1,2,3,4-tetrahydroisoquinolin-3-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

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): 0.65915084
• LogD (pH = 7.4): 0.6591511
• Log P: 0.6591511
• 摩尔折射率: 102.6989 cm^3
• 极化性: 39.18779 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: 0.75
• LOG S: -2.53
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2