2-methyl-1-(2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}-2-oxoethyl)-1H-indole-3-carbonitrile

• ChemBase编号: 837475
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1(c(c(c2c1cccc2)C#N)C)CC(=O)N1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: N#Cc1c2ccccc2n(c1C)CC(=O)N1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C21H24N4O3/c1-15-17(12-22)16-6-3-4-7-18(16)25(15)13-19(26)24-10-5-8-21(9-11-24)14-23(2)20(27)28-21/h3-4,6-7H,5,8-11,13-14H2,1-2H3
• InChIKey: PHCSMZXGEIBUAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}-2-oxoethyl)-1H-indole-3-carbonitrile
• IUPAC传统名: 2-methyl-1-(2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}-2-oxoethyl)indole-3-carbonitrile
• 别名: 2-methyl-1-[2-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undec-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): 1.6123322
• LogD (pH = 7.4): 1.6123322
• Log P: 1.6123322
• 摩尔折射率: 104.5238 cm^3
• 极化性: 41.03939 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: 2.21
• LOG S: -4.13
• 极化表面积: 78.57 Å^2
• 可自由旋转的化学键: 2