(1S,5R)-3-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 773942
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(nn(c3)C)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: Cn1cc(c(n1)C)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C17H23N5OS/c1-12-14(5-20(2)19-12)7-21-6-13-3-4-16(9-21)22(17(13)23)8-15-10-24-11-18-15/h5,10-11,13,16H,3-4,6-9H2,1-2H3/t13-,16+/m0/s1
• InChIKey: CZRDXSOYHWHTCD-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(1,3-dimethylpyrazol-4-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-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): -1.4099042
• LogD (pH = 7.4): 0.2714296
• Log P: 0.69628036
• 摩尔折射率: 104.9391 cm^3
• 极化性: 35.90127 Å^3
• 极化表面积: 54.26 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: -0.1
• LOG S: -2.94
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4