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

• ChemBase编号: 372729
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3c(cccc3C)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Cc1cccc(c1CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C18H29N3O2S/c1-14-6-5-7-15(2)18(14)13-20-10-16-8-9-17(20)12-21(11-16)24(22,23)19(3)4/h5-7,16-17H,8-13H2,1-4H3/t16-,17-/m1/s1
• InChIKey: KCFZPTCHLOQSOD-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(2,6-dimethylphenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-[(2,6-dimethylphenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-(2,6-dimethylbenzyl)-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): -0.6367126
• LogD (pH = 7.4): 1.1355639
• Log P: 2.071922
• 摩尔折射率: 98.9949 cm^3
• 极化性: 39.17368 Å^3
• 极化表面积: 43.86 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: 1.66
• LOG S: -2.17
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2