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

• ChemBase编号: 418867
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCOCc1ccccc1)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)CCOCc1ccccc1
• InChI: InChI=1S/C20H25N3O2S/c24-20-17-6-7-19(23(20)11-18-14-26-15-21-18)12-22(10-17)8-9-25-13-16-4-2-1-3-5-16/h1-5,14-15,17,19H,6-13H2/t17-,19+/m0/s1
• InChIKey: ZMNWNSIISIJBHT-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(benzyloxy)ethyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(benzyloxy)ethyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[2-(benzyloxy)ethyl]-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): -0.33691785
• LogD (pH = 7.4): 1.4221544
• Log P: 2.0900745
• 摩尔折射率: 102.4877 cm^3
• 极化性: 39.92124 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.16
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7