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

• ChemBase编号: 788684
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3c(CC)cccc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CCc1ccccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C18H27N3O3S/c1-4-15-7-5-6-8-17(15)18(22)21-12-14-9-10-16(21)13-20(11-14)25(23,24)19(2)3/h5-8,14,16H,4,9-13H2,1-3H3/t14-,16+/m0/s1
• InChIKey: ZYZJWNFVUHRFSN-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-ethylbenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-(2-ethylbenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-(2-ethylbenzoyl)-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): 1.3596632
• LogD (pH = 7.4): 1.3596649
• Log P: 1.3596649
• 摩尔折射率: 98.8838 cm^3
• 极化性: 38.736637 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: 0.36
• LOG S: -2.17
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2