(1R,5R)-6-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 354485
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(n2nc(cc2C)C)ccc1)C
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C20H28N4O2S/c1-15-9-16(2)24(21-15)19-6-4-5-17(10-19)11-22-12-18-7-8-20(22)14-23(13-18)27(3,25)26/h4-6,9-10,18,20H,7-8,11-14H2,1-3H3/t18-,20-/m1/s1
• InChIKey: BNKGUYHVZNLAJY-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.88597816
• LogD (pH = 7.4): 0.8623512
• Log P: 1.4705315
• 摩尔折射率: 108.4473 cm^3
• 极化性: 42.876385 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.44
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3