1-[7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-(1-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 529152
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)N1CC2(CN(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1)CCN(C2)C(=O)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C22H31N3O2/c1-23-15-18(19-6-3-4-7-20(19)23)14-21(26)25-11-9-22(17-25)8-5-10-24(16-22)12-13-27-2/h3-4,6-7,15H,5,8-14,16-17H2,1-2H3
• InChIKey: OEHXFZIQSRJQNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-(1-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-(1-methylindol-3-yl)ethanone
• 别名: 7-(2-methoxyethyl)-2-[(1-methyl-1H-indol-3-yl)acetyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0130762
• LogD (pH = 7.4): 0.66203463
• Log P: 2.0746484
• 摩尔折射率: 108.7895 cm^3
• 极化性: 43.216774 Å^3
• 极化表面积: 37.71 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: 0
• Log P: 2.26
• LOG S: -3.82
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 5