(1S,5R)-6-[2-methoxy-5-(1H-pyrazol-1-yl)benzenesulfonyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 474501
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)C)c1cc(n2nccc2)ccc1OC
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)C)n1cccn1
• InChI: InChI=1S/C18H24N4O3S/c1-20-11-14-4-5-16(13-20)22(12-14)26(23,24)18-10-15(6-7-17(18)25-2)21-9-3-8-19-21/h3,6-10,14,16H,4-5,11-13H2,1-2H3/t14-,16+/m0/s1
• InChIKey: DEVANGJHMIUUDY-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[2-methoxy-5-(1H-pyrazol-1-yl)benzenesulfonyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[2-methoxy-5-(pyrazol-1-yl)benzenesulfonyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{[2-methoxy-5-(1H-pyrazol-1-yl)phenyl]sulfonyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7879669
• LogD (pH = 7.4): 0.9109078
• Log P: 1.3719817
• 摩尔折射率: 100.7057 cm^3
• 极化性: 40.00661 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 2.07
• LOG S: -2.71
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3