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

• ChemBase编号: 508030
• 分子式: C15H23N3O3S2
• 平均质量: 357.49142
• 单一同位素质量: 357.11808361
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Cc3sccc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)Cc1cccs1
• InChI: InChI=1S/C15H23N3O3S2/c1-16(2)23(20,21)17-9-12-5-6-13(11-17)18(10-12)15(19)8-14-4-3-7-22-14/h3-4,7,12-13H,5-6,8-11H2,1-2H3/t12-,13+/m0/s1
• InChIKey: MDFPBQVVFCNZFA-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[2-(thiophen-2-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[2-(thiophen-2-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-(2-thienylacetyl)-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): 0.29472023
• LogD (pH = 7.4): 0.29472157
• Log P: 0.2947216
• 摩尔折射率: 90.1829 cm^3
• 极化性: 35.89516 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: 0.05
• LOG S: -3.16
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2