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

• ChemBase编号: 717210
• 分子式: C16H25N3O3S2
• 平均质量: 371.518
• 单一同位素质量: 371.13373368
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CCc3sccc3)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)CCc1cccs1
• InChI: InChI=1S/C16H25N3O3S2/c1-17(2)24(21,22)18-10-13-5-6-14(12-18)19(11-13)16(20)8-7-15-4-3-9-23-15/h3-4,9,13-14H,5-8,10-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: HOYCPXHOBNCTEW-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[3-(thiophen-2-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[3-(thiophen-2-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[3-(2-thienyl)propanoyl]-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): 0.7392886
• LogD (pH = 7.4): 0.73929024
• Log P: 0.7392903
• 摩尔折射率: 94.9379 cm^3
• 极化性: 37.726273 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.39
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3