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

• ChemBase编号: 849136
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cscc3)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C)c1ccsc1
• InChI: InChI=1S/C18H21N3O3S/c1-11-16(12(2)24-19-11)9-21-15-4-3-13(18(21)23)7-20(8-15)17(22)14-5-6-25-10-14/h5-6,10,13,15H,3-4,7-9H2,1-2H3/t13-,15+/m0/s1
• InChIKey: KNQMKFGIVRWIGS-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(thiophene-3-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-(thiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-(3-thienylcarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2292572
• LogD (pH = 7.4): 1.2292994
• Log P: 1.2292999
• 摩尔折射率: 95.3761 cm^3
• 极化性: 35.49769 Å^3
• 极化表面积: 66.65 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: 0.75
• LOG S: -2.46
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3