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

• ChemBase编号: 534252
• 分子式: C15H22N2O3S3
• 平均质量: 374.54178
• 单一同位素质量: 374.07925557
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3sc(cc3)SCC)C[C@H](C1)CC2)C
• Canonical SMILES: CCSc1ccc(s1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C15H22N2O3S3/c1-3-21-14-7-6-13(22-14)15(18)17-9-11-4-5-12(17)10-16(8-11)23(2,19)20/h6-7,11-12H,3-5,8-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: VYFZCZNWCFBNRM-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[5-(ethylsulfanyl)thiophene-2-carbonyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[5-(ethylsulfanyl)thiophene-2-carbonyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-{[5-(ethylthio)-2-thienyl]carbonyl}-3-(methylsulfonyl)-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): 1.3705015
• LogD (pH = 7.4): 1.3705016
• Log P: 1.3705016
• 摩尔折射率: 94.28 cm^3
• 极化性: 37.24178 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.94
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3