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

• ChemBase编号: 631609
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3nc4n(c3)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)c1nc2n(c1)cccc2
• InChI: InChI=1S/C17H23N5O3S/c1-19(2)26(24,25)21-9-13-6-7-14(11-21)22(10-13)17(23)15-12-20-8-4-3-5-16(20)18-15/h3-5,8,12-14H,6-7,9-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: QPCWWHQNMZGUCQ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{imidazo[1,2-a]pyridine-2-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-2-carbonyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-(imidazo[1,2-a]pyridin-2-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): -0.4306524
• LogD (pH = 7.4): -0.42622793
• Log P: -0.4261712
• 摩尔折射率: 98.748 cm^3
• 极化性: 38.14245 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: -1.09
• LOG S: -2.33
• 极化表面积: 78.23 Å^2
• 可自由旋转的化学键: 1