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

• ChemBase编号: 370344
• 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)c3c(c(ccc3)C)O)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)C(=O)c1cccc(c1O)C
• InChI: InChI=1S/C19H21N3O3S/c1-12-3-2-4-16(17(12)23)19(25)21-7-13-5-6-15(9-21)22(18(13)24)8-14-10-26-11-20-14/h2-4,10-11,13,15,23H,5-9H2,1H3/t13-,15+/m0/s1
• InChIKey: YKSZDZPXRVDAAA-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-hydroxy-3-methylbenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-hydroxy-3-methylbenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-hydroxy-3-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: 8.550122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.352974
• LogD (pH = 7.4): 2.3240097
• Log P: 2.3535018
• 摩尔折射率: 98.7954 cm^3
• 极化性: 37.43902 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: 0.54
• LOG S: -1.79
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3