(1R,5R)-N,N-dimethyl-6-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 712595
• 分子式: C14H25N5O3S2
• 平均质量: 375.51
• 单一同位素质量: 375.13988169
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3nc(no3)CSC)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CSCc1noc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C14H25N5O3S2/c1-17(2)24(20,21)19-7-11-4-5-12(8-19)18(6-11)9-14-15-13(10-23-3)16-22-14/h11-12H,4-10H2,1-3H3/t11-,12-/m1/s1
• InChIKey: CAHDFUIEDXRUSZ-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.11845799
• LogD (pH = 7.4): 0.2431912
• Log P: 0.2504497
• 摩尔折射率: 95.9602 cm^3
• 极化性: 37.586918 Å^3
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.23
• LOG S: -2.04
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 4