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

• ChemBase编号: 788047
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3ncsc3)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C)c1ncsc1
• InChI: InChI=1S/C17H20N4O3S/c1-10-14(11(2)24-19-10)7-21-13-4-3-12(16(21)22)5-20(6-13)17(23)15-8-25-9-18-15/h8-9,12-13H,3-7H2,1-2H3/t12-,13+/m0/s1
• InChIKey: KTQMZNGIOHCFDQ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(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-(1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-(1,3-thiazol-4-ylcarbonyl)-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): 0.49345803
• LogD (pH = 7.4): 0.49350056
• Log P: 0.4935011
• 摩尔折射率: 93.1067 cm^3
• 极化性: 34.672 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: -0.2
• LOG S: -2.97
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3