(1R,5R)-N,N-dimethyl-6-(5-propylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 551257
• 分子式: C17H27N3O3S2
• 平均质量: 385.54458
• 单一同位素质量: 385.14938374
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc(sc3)CCC)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CCCc1scc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H27N3O3S2/c1-4-5-16-8-14(12-24-16)17(21)20-10-13-6-7-15(20)11-19(9-13)25(22,23)18(2)3/h8,12-13,15H,4-7,9-11H2,1-3H3/t13-,15+/m0/s1
• InChIKey: KUDGIKBYZNEUQR-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-(5-propylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-(5-propylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[(5-propyl-3-thienyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 里宾斯基五规则: true
• 摩尔折射率: 100.5287 cm^3
• 极化性: 39.283314 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7171135
• LogD (pH = 7.4): 1.7171149
• Log P: 1.7171149

Provided by Chembridge

• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.87