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

• ChemBase编号: 403864
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ncc[nH]1)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)Cc1[nH]ccn1
• InChI: InChI=1S/C15H19N5OS/c21-15-11-1-2-13(20(15)6-12-9-22-10-18-12)7-19(5-11)8-14-16-3-4-17-14/h3-4,9-11,13H,1-2,5-8H2,(H,16,17)/t11-,13+/m0/s1
• InChIKey: KZESWLFMDUBLSI-WCQYABFASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8321849
• LogD (pH = 7.4): 0.038140185
• Log P: 0.09174655
• 摩尔折射率: 83.726 cm^3
• 极化性: 32.39662 Å^3
• 极化表面积: 65.12 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: 1
• Log P: -0.15
• LOG S: -2.69
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4