(1R,5R)-3-methanesulfonyl-6-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 393993
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3c(Cn4nccc4)cccc3)C[C@H](C1)CC2)C
• Canonical SMILES: CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C19H26N4O2S/c1-26(24,25)23-12-16-7-8-19(15-23)21(11-16)13-17-5-2-3-6-18(17)14-22-10-4-9-20-22/h2-6,9-10,16,19H,7-8,11-15H2,1H3/t16-,19-/m1/s1
• InChIKey: PHHAWMUMHDEBSA-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-methanesulfonyl-6-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-methanesulfonyl-6-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(methylsulfonyl)-6-[2-(1H-pyrazol-1-ylmethyl)benzyl]-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): -1.184213
• LogD (pH = 7.4): 0.56931067
• Log P: 1.2061146
• 摩尔折射率: 113.8604 cm^3
• 极化性: 40.442104 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.41
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4