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

• ChemBase编号: 504448
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Cc3c(ccc(c3)C)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Cc1ccc(c(c1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C19H29N3O3S/c1-14-5-6-15(2)17(9-14)10-19(23)22-12-16-7-8-18(22)13-21(11-16)26(24,25)20(3)4/h5-6,9,16,18H,7-8,10-13H2,1-4H3/t16-,18+/m0/s1
• InChIKey: UCSDLJKZIRKWBB-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[2-(2,5-dimethylphenyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-[2-(2,5-dimethylphenyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[(2,5-dimethylphenyl)acetyl]-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): 1.4086814
• LogD (pH = 7.4): 1.408683
• Log P: 1.4086831
• 摩尔折射率: 103.3754 cm^3
• 极化性: 40.710217 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: 1.29
• LOG S: -3.07
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2