(1S,5R)-3-(1H-indole-5-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 702283
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc4c([nH]cc4)cc3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(c1ccc2c(c1)cc[nH]2)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C20H20N4O2S/c25-19(14-2-4-18-13(7-14)5-6-21-18)23-8-15-1-3-17(10-23)24(20(15)26)9-16-11-27-12-22-16/h2,4-7,11-12,15,17,21H,1,3,8-10H2/t15-,17+/m0/s1
• InChIKey: WXLGXIJJTZXUST-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1H-indole-5-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(1H-indole-5-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(1H-indol-5-ylcarbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 15.915894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.592264
• LogD (pH = 7.4): 1.5924059
• Log P: 1.5924078
• 摩尔折射率: 102.8598 cm^3
• 极化性: 40.21701 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.0
• LOG S: -3.28
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3