(1R,5R)-N,N-dimethyl-6-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 827459
• 分子式: C17H25N5O3S
• 平均质量: 379.4771
• 单一同位素质量: 379.16781069
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3oc(c4n[nH]cc4)cc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(o1)c1n[nH]cc1)C
• InChI: InChI=1S/C17H25N5O3S/c1-20(2)26(23,24)22-10-13-3-4-14(11-22)21(9-13)12-15-5-6-17(25-15)16-7-8-18-19-16/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,18,19)/t13-,14-/m1/s1
• InChIKey: JMORCHPSCPHGEI-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• Acid pKa: 13.207272
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6096073
• LogD (pH = 7.4): 0.01957282
• Log P: 0.36258665
• 摩尔折射率: 99.6325 cm^3
• 极化性: 40.292797 Å^3
• 极化表面积: 85.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -2.32
• 极化表面积: 85.68 Å^2
• 可自由旋转的化学键: 3