(1R,5R)-6-{imidazo[1,2-a]pyridine-3-carbonyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 565921
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: c1(C(=O)N2[C@H]3CN(S(=O)(=O)N(C)C)C[C@@H](C2)CC3)n2c(nc1)cccc2
• Canonical SMILES: O=C(c1cnc2n1cccc2)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H23N5O3S/c1-19(2)26(24,25)20-10-13-6-7-14(12-20)22(11-13)17(23)15-9-18-16-5-3-4-8-21(15)16/h3-5,8-9,13-14H,6-7,10-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: LEBZCCNVBMLAGG-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{imidazo[1,2-a]pyridine-3-carbonyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-{imidazo[1,2-a]pyridine-3-carbonyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-(imidazo[1,2-a]pyridin-3-ylcarbonyl)-N,N-dimethyl-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): -0.97330266
• LogD (pH = 7.4): -0.89316565
• Log P: -0.8920204
• 摩尔折射率: 98.9975 cm^3
• 极化性: 38.14066 Å^3
• 极化表面积: 78.23 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: -0.81
• LOG S: -2.57
• 极化表面积: 78.23 Å^2
• 可自由旋转的化学键: 1