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

• ChemBase编号: 373002
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1(n(c2c(c1)cc(cc2)C)C)CN1CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)Cc2cc3c(n2C)ccc(c3)C)CCC1=O
• InChI: InChI=1S/C23H33N3O2/c1-18-5-6-21-19(13-18)14-20(24(21)2)15-25-10-4-8-23(16-25)9-7-22(27)26(17-23)11-12-28-3/h5-6,13-14H,4,7-12,15-17H2,1-3H3
• InChIKey: BWEUCGMZZRKBLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1,5-dimethyl-1H-indol-2-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(1,5-dimethylindol-2-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(1,5-dimethyl-1H-indol-2-yl)methyl]-2-(2-methoxyethyl)-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): -0.4244543
• LogD (pH = 7.4): 1.2502642
• Log P: 2.6639783
• 摩尔折射率: 113.5542 cm^3
• 极化性: 44.98112 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: 2.87
• LOG S: -4.45
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 5