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

• ChemBase编号: 516747
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCOc1ccccc1)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)CCOc1ccccc1
• InChI: InChI=1S/C19H23N3O2S/c23-19-15-6-7-17(22(19)11-16-13-25-14-20-16)12-21(10-15)8-9-24-18-4-2-1-3-5-18/h1-5,13-15,17H,6-12H2/t15-,17+/m0/s1
• InChIKey: SSOHTUHYDSLWDU-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-phenoxyethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-phenoxyethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-phenoxyethyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3009771
• LogD (pH = 7.4): 1.4468081
• Log P: 2.0566266
• 摩尔折射率: 97.3838 cm^3
• 极化性: 38.07205 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.32
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6