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

• ChemBase编号: 788489
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H21N5O2S/c24-17-11-4-5-13(23(17)7-12-9-26-10-19-12)8-22(6-11)18(25)16-14-2-1-3-15(14)20-21-16/h9-11,13H,1-8H2,(H,20,21)/t11-,13+/m0/s1
• InChIKey: RNVIWTQYDIVTDC-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{1H,4H,5H,6H-cyclopenta[c]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-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-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: 13.937743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9553118
• LogD (pH = 7.4): 0.9554573
• Log P: 0.9554593
• 摩尔折射率: 98.0014 cm^3
• 极化性: 36.566124 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: -0.91
• LOG S: -2.43
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3