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

• ChemBase编号: 711733
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: n1c(N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncsc2)onc1c1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H19N5O2S/c25-18-14-6-7-16(24(18)9-15-11-27-12-20-15)10-23(8-14)19-21-17(22-26-19)13-4-2-1-3-5-13/h1-5,11-12,14,16H,6-10H2/t14-,16+/m0/s1
• InChIKey: UHMWLNJSWKTYLP-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2486842
• LogD (pH = 7.4): 3.248847
• Log P: 3.248849
• 摩尔折射率: 112.8306 cm^3
• 极化性: 38.736702 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.96
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4