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

• ChemBase编号: 651001
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc(c(nc3)C)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(c1cnc(c(c1)C)C)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C19H22N4O2S/c1-12-5-15(6-20-13(12)2)18(24)22-7-14-3-4-17(9-22)23(19(14)25)8-16-10-26-11-21-16/h5-6,10-11,14,17H,3-4,7-9H2,1-2H3/t14-,17+/m0/s1
• InChIKey: ACJWFYNZXPZBBQ-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(5,6-dimethylpyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5,6-dimethylpyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5,6-dimethylpyridin-3-yl)carbonyl]-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): 0.84538233
• LogD (pH = 7.4): 0.91972303
• Log P: 0.9207649
• 摩尔折射率: 99.2491 cm^3
• 极化性: 37.69117 Å^3
• 极化表面积: 66.4 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: -0.17
• LOG S: -3.07
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3