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

• ChemBase编号: 694281
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: N1(C(=O)[C@@H]2CN(c3ncccn3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)c1ncccn1
• InChI: InChI=1S/C15H17N5OS/c21-14-11-2-3-13(20(14)7-12-9-22-10-18-12)8-19(6-11)15-16-4-1-5-17-15/h1,4-5,9-11,13H,2-3,6-8H2/t11-,13+/m0/s1
• InChIKey: MKOGVJVBUWUELR-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(pyrimidin-2-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(pyrimidin-2-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-pyrimidin-2-yl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0566975
• LogD (pH = 7.4): 1.0589441
• Log P: 1.0589728
• 摩尔折射率: 83.9404 cm^3
• 极化性: 31.581947 Å^3
• 极化表面积: 62.22 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: 0
• Log P: 0.71
• LOG S: -2.11
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3