(1S,5R)-3-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 591392
• 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)c3cn(nc3)C(C)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: CC(n1ncc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)C
• InChI: InChI=1S/C18H23N5O2S/c1-12(2)23-7-14(5-20-23)17(24)21-6-13-3-4-16(9-21)22(18(13)25)8-15-10-26-11-19-15/h5,7,10-13,16H,3-4,6,8-9H2,1-2H3/t13-,16+/m0/s1
• InChIKey: NEBNOKOAVHCVBE-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(1-isopropylpyrazole-4-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-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): 0.6947332
• LogD (pH = 7.4): 0.69488686
• Log P: 0.69488883
• 摩尔折射率: 109.8441 cm^3
• 极化性: 37.347862 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.68
• LOG S: -2.65
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4