(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 843810
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(nns3)C)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)onc1C)CN(C2)Cc1snnc1C
• InChI: InChI=1S/C17H23N5O2S/c1-10-15(12(3)24-19-10)8-22-14-5-4-13(17(22)23)6-21(7-14)9-16-11(2)18-20-25-16/h13-14H,4-9H2,1-3H3/t13-,14+/m0/s1
• InChIKey: UERGNEVSVHJXJR-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-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): -0.34855697
• LogD (pH = 7.4): 0.85273826
• Log P: 0.94480956
• 摩尔折射率: 96.6148 cm^3
• 极化性: 36.047764 Å^3
• 极化表面积: 75.36 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: 6
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.77
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4