2-(2-methoxyethyl)-8-[(1-methyl-1H-indol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 679685
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cc3c(n(cc3)C)cc1)CCC2)CCOC
• Canonical SMILES: COCCN1CC2(CCCN(C2)Cc2ccc3c(c2)ccn3C)CCC1=O
• InChI: InChI=1S/C22H31N3O2/c1-23-11-7-19-14-18(4-5-20(19)23)15-24-10-3-8-22(16-24)9-6-21(26)25(17-22)12-13-27-2/h4-5,7,11,14H,3,6,8-10,12-13,15-17H2,1-2H3
• InChIKey: UYPQRKPOODQMMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-8-[(1-methyl-1H-indol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-methoxyethyl)-8-[(1-methylindol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-methoxyethyl)-8-[(1-methyl-1H-indol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9985132
• LogD (pH = 7.4): 0.5668097
• Log P: 2.230556
• 摩尔折射率: 108.6355 cm^3
• 极化性: 43.215 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: 2.41
• LOG S: -3.95
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 5