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

• ChemBase编号: 363647
• 分子式: C16H17ClN4OS
• 平均质量: 348.85038
• 单一同位素质量: 348.08115986
• SMILES: N1(C(=O)[C@@H]2CN(c3ncccc3Cl)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)c1ncccc1Cl
• InChI: InChI=1S/C16H17ClN4OS/c17-14-2-1-5-18-15(14)20-6-11-3-4-13(8-20)21(16(11)22)7-12-9-23-10-19-12/h1-2,5,9-11,13H,3-4,6-8H2/t11-,13+/m0/s1
• InChIKey: CFUVUUIOROINAK-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3-chloropyridin-2-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(3-chloropyridin-2-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(3-chloropyridin-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2220867
• LogD (pH = 7.4): 2.2836783
• Log P: 2.284527
• 摩尔折射率: 90.2915 cm^3
• 极化性: 34.373108 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.06
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3