1-ethyl-4-{[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 683640
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1cn(c(c1)C#N)CC)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1cc(n(c1)CC)C#N
• InChI: InChI=1S/C18H26N4O2/c1-3-21-11-14(8-17(21)9-19)10-20-12-15-4-5-16(13-20)22(18(15)23)6-7-24-2/h8,11,15-16H,3-7,10,12-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: ONTYBLADMGSMBU-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-{[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-{[(1S*,5R*)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2365068
• LogD (pH = 7.4): 0.49916813
• Log P: 1.0618023
• 摩尔折射率: 93.1921 cm^3
• 极化性: 35.70286 Å^3
• 极化表面积: 61.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.66
• LOG S: -2.44
• 极化表面积: 61.5 Å^2
• 可自由旋转的化学键: 6