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

• ChemBase编号: 756553
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3nn(cc3)CC)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C17H21N5O2S/c1-2-21-6-5-15(19-21)17(24)20-7-12-3-4-14(9-20)22(16(12)23)8-13-10-25-11-18-13/h5-6,10-12,14H,2-4,7-9H2,1H3/t12-,14+/m0/s1
• InChIKey: UYICSGOSXWCFEK-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1-ethyl-1H-pyrazole-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(1-ethylpyrazole-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1-ethyl-1H-pyrazol-3-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): 0.6640193
• LogD (pH = 7.4): 0.6641623
• Log P: 0.6641641
• 摩尔折射率: 105.0533 cm^3
• 极化性: 35.5227 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: -1.65
• LOG S: -1.72
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4