2-methyl-1-(2-{1-oxa-8-azaspiro[4.5]decan-8-yl}-2-oxoethyl)-1H-indole-3-carbonitrile

• ChemBase编号: 330839
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: n1(c(c(c2c1cccc2)C#N)C)CC(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: N#Cc1c(C)n(c2c1cccc2)CC(=O)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C20H23N3O2/c1-15-17(13-21)16-5-2-3-6-18(16)23(15)14-19(24)22-10-8-20(9-11-22)7-4-12-25-20/h2-3,5-6H,4,7-12,14H2,1H3
• InChIKey: FMCNCRYHEIDOPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(2-{1-oxa-8-azaspiro[4.5]decan-8-yl}-2-oxoethyl)-1H-indole-3-carbonitrile
• IUPAC传统名: 2-methyl-1-(2-{1-oxa-8-azaspiro[4.5]decan-8-yl}-2-oxoethyl)indole-3-carbonitrile
• 别名: 2-methyl-1-[2-(1-oxa-8-azaspiro[4.5]dec-8-yl)-2-oxoethyl]-1H-indole-3-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7604865
• LogD (pH = 7.4): 1.7604865
• Log P: 1.7604865
• 摩尔折射率: 96.5188 cm^3
• 极化性: 37.989807 Å^3
• 极化表面积: 58.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.04
• 极化表面积: 58.26 Å^2
• 可自由旋转的化学键: 2