1-(2-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-2-oxoethyl)-2-methyl-1H-indole-3-carbonitrile

• ChemBase编号: 587414
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1(c(c(c2c1cccc2)C#N)C)CC(=O)N1CC2(OCC1)CNCCOC2
• Canonical SMILES: N#Cc1c(C)n(c2c1cccc2)CC(=O)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C20H24N4O3/c1-15-17(10-21)16-4-2-3-5-18(16)24(15)11-19(25)23-7-9-27-20(13-23)12-22-6-8-26-14-20/h2-5,22H,6-9,11-14H2,1H3
• InChIKey: JBHJUVQKKMRSCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-2-oxoethyl)-2-methyl-1H-indole-3-carbonitrile
• IUPAC传统名: 1-(2-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-2-oxoethyl)-2-methylindole-3-carbonitrile
• 别名: 1-[2-(1,8-dioxa-4,11-diazaspiro[5.6]dodec-4-yl)-2-oxoethyl]-2-methyl-1H-indole-3-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3729374
• LogD (pH = 7.4): -0.8818197
• Log P: 0.65186566
• 摩尔折射率: 101.0459 cm^3
• 极化性: 40.205746 Å^3
• 极化表面积: 79.52 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: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.48
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 2