(1S,5R)-6-(4-ethoxybenzoyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 452634
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: N1(C(=O)c2ccc(cc2)OCC)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: CCOc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C20H25N3O2S/c1-2-25-19-7-4-16(5-8-19)20(24)23-10-15-3-6-18(23)12-22(9-15)11-17-13-26-14-21-17/h4-5,7-8,13-15,18H,2-3,6,9-12H2,1H3/t15-,18+/m0/s1
• InChIKey: NTDUHQGVJVGTQK-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-ethoxybenzoyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-ethoxybenzoyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(4-ethoxybenzoyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.276437
• LogD (pH = 7.4): 2.296243
• Log P: 2.3523185
• 摩尔折射率: 103.3119 cm^3
• 极化性: 39.693 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.54
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5