3-ethyl-8-[(1-methyl-1H-indol-6-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 407685
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cc3n(ccc3cc1)C)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)Cc1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C19H25N3O2/c1-3-22-14-19(24-18(22)23)7-10-21(11-8-19)13-15-4-5-16-6-9-20(2)17(16)12-15/h4-6,9,12H,3,7-8,10-11,13-14H2,1-2H3
• InChIKey: OICTYBUHLUXQDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[(1-methyl-1H-indol-6-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-[(1-methylindol-6-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-[(1-methyl-1H-indol-6-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.74044424
• LogD (pH = 7.4): 0.9889876
• Log P: 2.219124
• 摩尔折射率: 94.599 cm^3
• 极化性: 37.68061 Å^3
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.01
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 3