2-methyl-1-(2-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl}-2-oxoethyl)-1H-indole-3-carbonitrile

• ChemBase编号: 357964
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1(c(c(c2c1cccc2)C#N)C)CC(=O)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: N#Cc1c(C)n(c2c1cccc2)CC(=O)N1CCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C19H20N4O3/c1-13-15(9-20)14-5-3-4-6-16(14)23(13)10-17(24)22-8-7-19(12-22)11-21(2)18(25)26-19/h3-6H,7-8,10-12H2,1-2H3
• InChIKey: VHLUXKPXSSOYMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(2-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl}-2-oxoethyl)-1H-indole-3-carbonitrile
• IUPAC传统名: 2-methyl-1-(2-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl}-2-oxoethyl)indole-3-carbonitrile
• 别名: 2-methyl-1-[2-(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]non-7-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): 1.0350099
• LogD (pH = 7.4): 1.0350099
• Log P: 1.0350099
• 摩尔折射率: 95.0138 cm^3
• 极化性: 37.3607 Å^3
• 极化表面积: 78.57 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: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -3.21
• 极化表面积: 78.57 Å^2
• 可自由旋转的化学键: 2