(1S,5R)-3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 457171
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc(no1)CCOC)Cc1ncsc1
• Canonical SMILES: COCCc1noc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C17H23N5O3S/c1-24-5-4-15-19-16(25-20-15)9-21-6-12-2-3-14(8-21)22(17(12)23)7-13-10-26-11-18-13/h10-12,14H,2-9H2,1H3/t12-,14+/m0/s1
• InChIKey: QMUITRODHPFJPB-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.15269676
• LogD (pH = 7.4): 0.551742
• Log P: 0.57486427
• 摩尔折射率: 97.1645 cm^3
• 极化性: 36.912357 Å^3
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.0
• LOG S: -3.26
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 7