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

• ChemBase编号: 392840
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)C1CCOCC1)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)C1CCOCC1
• InChI: InChI=1S/C16H23N3O2S/c20-16-12-1-2-15(19(16)8-13-10-22-11-17-13)9-18(7-12)14-3-5-21-6-4-14/h10-12,14-15H,1-9H2/t12-,15+/m0/s1
• InChIKey: IESGBFRZYSPNFT-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(oxan-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(oxan-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(tetrahydro-2H-pyran-4-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): -2.7872221
• LogD (pH = 7.4): -1.1599263
• Log P: 0.3737631
• 摩尔折射率: 85.3071 cm^3
• 极化性: 33.315125 Å^3
• 极化表面积: 45.67 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: 1.81
• LOG S: -3.09
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3