2-methyl-1-{2-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-1H-indole-3-carbonitrile

• ChemBase编号: 663161
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1(c(c(c2c1cccc2)C#N)C)CC(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: N#Cc1c2ccccc2n(c1C)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C20H22N4O2/c1-13-17(9-21)16-5-3-4-6-18(16)24(13)12-19(25)23-10-14-7-8-15(11-23)22(2)20(14)26/h3-6,14-15H,7-8,10-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: GMXPAUHXUZDESO-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{2-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-1H-indole-3-carbonitrile
• IUPAC传统名: 2-methyl-1-{2-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}indole-3-carbonitrile
• 别名: 2-methyl-1-{2-[(1S*,5R*)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]non-3-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): 1.2274039
• LogD (pH = 7.4): 1.227404
• Log P: 1.227404
• 摩尔折射率: 98.1574 cm^3
• 极化性: 38.50228 Å^3
• 极化表面积: 69.34 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: 1.58
• LOG S: -3.37
• 极化表面积: 69.34 Å^2
• 可自由旋转的化学键: 2