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

• ChemBase编号: 523089
• 分子式: C19H31N3O2S
• 平均质量: 365.53334
• 单一同位素质量: 365.21369825
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccc(cc1)C(C)C)N(C)C
• Canonical SMILES: CC(c1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C19H31N3O2S/c1-15(2)18-8-5-16(6-9-18)11-21-12-17-7-10-19(21)14-22(13-17)25(23,24)20(3)4/h5-6,8-9,15,17,19H,7,10-14H2,1-4H3/t17-,19-/m1/s1
• InChIKey: PWRDQSJUTNJAOR-IEBWSBKVSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.08
• LOG S: -2.63
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3

JChem

• LogD (pH = 5.5): 0.057095375
• LogD (pH = 7.4): 1.7769028
• Log P: 2.2900884
• 摩尔折射率: 103.1033 cm^3
• 极化性: 41.09072 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0