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

• ChemBase编号: 790900
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc(c(cc3)C)O)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C19H21N3O3S/c1-12-2-3-13(6-17(12)23)18(24)21-7-14-4-5-16(9-21)22(19(14)25)8-15-10-26-11-20-15/h2-3,6,10-11,14,16,23H,4-5,7-9H2,1H3/t14-,16+/m0/s1
• InChIKey: CJVNJXXZYQEXMC-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3-hydroxy-4-methylbenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(3-hydroxy-4-methylbenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(3-hydroxy-4-methylbenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 9.197496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7032715
• LogD (pH = 7.4): 1.6966739
• Log P: 1.7035018
• 摩尔折射率: 98.7954 cm^3
• 极化性: 37.436974 Å^3
• 极化表面积: 73.74 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: 1
• Log P: 0.18
• LOG S: -2.79
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3