(1S,2S,9S)-N-(4-cyano-2-ethylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide

• ChemBase编号: 620767
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N12[C@H]([C@@H]3CN(C(=O)Nc4c(cc(C#N)cc4)CC)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: N#Cc1ccc(c(c1)CC)NC(=O)N1C[C@H]2C[C@@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C21H26N4O2/c1-2-16-8-14(10-22)6-7-18(16)23-21(27)24-11-15-9-17(13-24)19-4-3-5-20(26)25(19)12-15/h6-8,15,17,19H,2-5,9,11-13H2,1H3,(H,23,27)/t15?,17?,19-/m0/s1
• InChIKey: WMYFSVJAIFHRBS-KVWWFHCMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,9S)-N-(4-cyano-2-ethylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]tridecane-11-carboxamide
• IUPAC传统名: (1S,2S,9S)-N-(4-cyano-2-ethylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]tridecane-11-carboxamide
• 别名: (1S,2S,9R)-N-(4-cyano-2-ethylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridecane-11-carboxamide

理论计算性质

JChem

• Acid pKa: 13.226894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.114473
• LogD (pH = 7.4): 2.114473
• Log P: 2.1144736
• 摩尔折射率: 104.4031 cm^3
• 极化性: 39.2258 Å^3
• 极化表面积: 76.44 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: 1
• Log P: 1.76
• LOG S: -3.64
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 2