8-[(2,3-dimethyl-1H-indol-7-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 770399
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)Cc2cccc3c2[nH]c(c3C)C)CCC1=O
• InChI: InChI=1S/C23H33N3O2/c1-17-18(2)24-22-19(6-4-7-20(17)22)14-25-11-5-9-23(15-25)10-8-21(27)26(16-23)12-13-28-3/h4,6-7,24H,5,8-16H2,1-3H3
• InChIKey: HVWQMTDFRYLRRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,3-dimethyl-1H-indol-7-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(2,3-dimethyl-1H-indol-7-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(2,3-dimethyl-1H-indol-7-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 17.269554
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6163453
• LogD (pH = 7.4): 0.7907099
• Log P: 2.7198627
• 摩尔折射率: 113.9297 cm^3
• 极化性: 44.982956 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.5
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 5