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

• ChemBase编号: 625538
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc4c(nc3)cccc4)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)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C19H24N4O3S/c1-21(2)27(25,26)22-11-14-7-8-17(13-22)23(12-14)19(24)16-9-15-5-3-4-6-18(15)20-10-16/h3-6,9-10,14,17H,7-8,11-13H2,1-2H3/t14-,17+/m0/s1
• InChIKey: ATEJWSPUOALTID-WMLDXEAASA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.55798477
• LogD (pH = 7.4): 0.5593125
• Log P: 0.5593295
• 摩尔折射率: 103.1629 cm^3
• 极化性: 41.73157 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.07
• LOG S: -3.28
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 1