(1R,5R)-N,N-dimethyl-6-[4-(methylsulfanyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 773824
• 分子式: C17H25N3O3S2
• 平均质量: 383.5287
• 单一同位素质量: 383.13373368
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3ccc(SC)cc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H25N3O3S2/c1-18(2)25(22,23)19-10-13-4-7-15(12-19)20(11-13)17(21)14-5-8-16(24-3)9-6-14/h5-6,8-9,13,15H,4,7,10-12H2,1-3H3/t13-,15+/m0/s1
• InChIKey: CMRBJJKIKBSKPO-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[4-(methylsulfanyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[4-(methylsulfanyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[4-(methylthio)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0298904
• LogD (pH = 7.4): 1.029892
• Log P: 1.029892
• 摩尔折射率: 102.0005 cm^3
• 极化性: 40.023273 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.22
• LOG S: -3.49
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2