2-(2-methoxyethyl)-8-[2-(1-methyl-1H-indol-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 642034
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)N1CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)Cc2cn(c3c2cccc3)C)CCC1=O
• InChI: InChI=1S/C23H31N3O3/c1-24-15-18(19-6-3-4-7-20(19)24)14-22(28)25-11-5-9-23(16-25)10-8-21(27)26(17-23)12-13-29-2/h3-4,6-7,15H,5,8-14,16-17H2,1-2H3
• InChIKey: LNNLTKOWNRHFLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-8-[2-(1-methyl-1H-indol-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-methoxyethyl)-8-[2-(1-methylindol-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-methoxyethyl)-8-[(1-methyl-1H-indol-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.1
• LOG S: -3.89
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3

JChem

• LogD (pH = 5.5): 1.5673167
• LogD (pH = 7.4): 1.567317
• Log P: 1.567317
• 摩尔折射率: 113.016 cm^3
• 极化性: 44.720787 Å^3
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0