(1R,5R)-6-(1-benzofuran-2-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 533248
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3oc4c(c3)cccc4)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cc2c(o1)cccc2)C
• InChI: InChI=1S/C18H25N3O3S/c1-19(2)25(22,23)21-11-14-7-8-16(12-21)20(10-14)13-17-9-15-5-3-4-6-18(15)24-17/h3-6,9,14,16H,7-8,10-13H2,1-2H3/t14-,16-/m1/s1
• InChIKey: LASYPAUXUJOLLR-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(1-benzofuran-2-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-(1-benzofuran-2-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-(1-benzofuran-2-ylmethyl)-N,N-dimethyl-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): -1.0965409
• LogD (pH = 7.4): 0.6199885
• Log P: 1.1242037
• 摩尔折射率: 97.6311 cm^3
• 极化性: 40.020103 Å^3
• 极化表面积: 57.0 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: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -1.86
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 2