(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 338534
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)c1nc2n(c1)ccs2
• InChI: InChI=1S/C19H23N5O2S/c1-12-16(13(2)26-21-12)10-22-7-14-3-4-15(9-22)24(8-14)18(25)17-11-23-5-6-27-19(23)20-17/h5-6,11,14-15H,3-4,7-10H2,1-2H3/t14-,15+/m0/s1
• InChIKey: AZQRZQULMDLFNZ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-6-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7722946
• LogD (pH = 7.4): 0.9020345
• Log P: 1.3142493
• 摩尔折射率: 115.6795 cm^3
• 极化性: 38.781025 Å^3
• 极化表面积: 66.88 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: 1.89
• LOG S: -3.62
• 极化表面积: 66.88 Å^2
• 可自由旋转的化学键: 3