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

• ChemBase编号: 608147
• 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)c3c4n(nc3)cccc4)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: O=C(c1cnn2c1cccc2)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)21(11-13)17(23)15-9-18-22-8-4-3-5-16(15)22/h3-5,8-9,13-14H,6-7,10-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: UKBSJSCGISHWIO-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-{pyrazolo[1,5-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-{pyrazolo[1,5-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-(pyrazolo[1,5-a]pyridin-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): -0.06839992
• LogD (pH = 7.4): -0.06838812
• Log P: -0.06838797
• 摩尔折射率: 109.1615 cm^3
• 极化性: 38.78149 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: -1.17
• LOG S: -2.26
• 极化表面积: 78.23 Å^2
• 可自由旋转的化学键: 1