(1S,5R)-6-[5-(ethylsulfanyl)thiophene-2-carbonyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 745591
• 分子式: C20H25N3OS2
• 平均质量: 387.562
• 单一同位素质量: 387.14390444
• SMILES: N1(C(=O)c2sc(cc2)SCC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: CCSc1ccc(s1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C20H25N3OS2/c1-2-25-19-9-8-18(26-19)20(24)23-12-15-6-7-17(23)14-22(11-15)13-16-5-3-4-10-21-16/h3-5,8-10,15,17H,2,6-7,11-14H2,1H3/t15-,17+/m0/s1
• InChIKey: KIFPPMPTJQWBIQ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[5-(ethylsulfanyl)thiophene-2-carbonyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[5-(ethylsulfanyl)thiophene-2-carbonyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{[5-(ethylthio)-2-thienyl]carbonyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9692953
• LogD (pH = 7.4): 3.1497703
• Log P: 3.236841
• 摩尔折射率: 108.3413 cm^3
• 极化性: 42.068058 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.16
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5