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

• ChemBase编号: 678408
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(n(c2c(c1)cccc2)C)CN1CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)Cc2cc3c(n2C)cccc3)CCC1=O
• InChI: InChI=1S/C22H31N3O2/c1-23-19(14-18-6-3-4-7-20(18)23)15-24-11-5-9-22(16-24)10-8-21(26)25(17-22)12-13-27-2/h3-4,6-7,14H,5,8-13,15-17H2,1-2H3
• InChIKey: ZTZNJCHTMWVAFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-8-[(1-methyl-1H-indol-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-methoxyethyl)-8-[(1-methylindol-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-methoxyethyl)-8-[(1-methyl-1H-indol-2-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): -0.9235607
• LogD (pH = 7.4): 0.75886387
• Log P: 2.150557
• 摩尔折射率: 108.513 cm^3
• 极化性: 43.216324 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