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

• ChemBase编号: 361867
• 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)Cc3cc(ccc3)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Cc1cccc(c1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C18H27N3O3S/c1-14-5-4-6-15(9-14)10-18(22)21-12-16-7-8-17(21)13-20(11-16)25(23,24)19(2)3/h4-6,9,16-17H,7-8,10-13H2,1-3H3/t16-,17+/m0/s1
• InChIKey: PDSZXANPSNVUJC-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[2-(3-methylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[2-(3-methylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[(3-methylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• LogD (pH = 7.4): 0.8952616
• Log P: 0.89526165
• 摩尔折射率: 98.3342 cm^3
• 极化性: 38.948692 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.89526016

Provided by Chembridge

• Log P: 0.83
• LOG S: -2.57
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0