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

• ChemBase编号: 447172
• 分子式: C18H31N3O2S2
• 平均质量: 385.58764
• 单一同位素质量: 385.18576925
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3sc(cc3)CC(C)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CC(Cc1ccc(s1)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C18H31N3O2S2/c1-14(2)9-17-7-8-18(24-17)13-20-10-15-5-6-16(20)12-21(11-15)25(22,23)19(3)4/h7-8,14-16H,5-6,9-13H2,1-4H3/t15-,16-/m1/s1
• InChIKey: GGHWRHYQBDMDMY-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[(5-isobutyl-2-thienyl)methyl]-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): 0.45007542
• LogD (pH = 7.4): 2.1924543
• Log P: 2.7799778
• 摩尔折射率: 104.5323 cm^3
• 极化性: 41.593357 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.96
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4