(1S,5R)-3-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 535082
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cn3c(ncc3)CC)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: CCc1nccn1CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C18H23N5O2S/c1-2-16-19-5-6-21(16)10-17(24)22-7-13-3-4-15(9-22)23(18(13)25)8-14-11-26-12-20-14/h5-6,11-13,15H,2-4,7-10H2,1H3/t13-,15+/m0/s1
• InChIKey: ICCFHQSBSMXSGA-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(2-ethylimidazol-1-yl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-ethyl-1H-imidazol-1-yl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.73973703
• LogD (pH = 7.4): 0.067592084
• Log P: 0.2428528
• 摩尔折射率: 97.5208 cm^3
• 极化性: 37.557987 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.31
• LOG S: -2.97
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5