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

• ChemBase编号: 483307
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3nc(sc3)C)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: Cc1scc(n1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C18H22N4O3S/c1-10-15(11(2)25-20-10)8-22-14-5-4-13(17(22)23)6-21(7-14)18(24)16-9-26-12(3)19-16/h9,13-14H,4-8H2,1-3H3/t13-,14+/m0/s1
• InChIKey: NTLPWTVDTFBMKU-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-(2-methyl-1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-methyl-1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-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): 0.6165202
• LogD (pH = 7.4): 0.6165653
• Log P: 0.6165658
• 摩尔折射率: 97.5474 cm^3
• 极化性: 36.42 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: -0.48
• LOG S: -2.83
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3