2-[(1-ethyl-1H-indol-4-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 831262
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(Cc2c3ccn(c3ccc2)CC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1cccc2c1ccn2CC
• InChI: InChI=1S/C22H31N3O2/c1-3-24-12-8-19-18(6-4-7-20(19)24)16-23-13-10-22(17-23)9-5-11-25(21(22)26)14-15-27-2/h4,6-8,12H,3,5,9-11,13-17H2,1-2H3
• InChIKey: FXANEPGAHNOFBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-ethyl-1H-indol-4-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(1-ethylindol-4-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1-ethyl-1H-indol-4-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.973601
• LogD (pH = 7.4): -0.19165942
• Log P: 2.4988222
• 摩尔折射率: 108.9889 cm^3
• 极化性: 43.215645 Å^3
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.23
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 6