(1R,5R)-6-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 791133
• 分子式: C16H28N4O2S
• 平均质量: 340.48412
• 单一同位素质量: 340.19329716
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3n[nH]c(c3)C(C)(C)C)C[C@H](C1)CC2)C
• Canonical SMILES: CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C16H28N4O2S/c1-16(2,3)15-7-13(17-18-15)10-19-8-12-5-6-14(19)11-20(9-12)23(4,21)22/h7,12,14H,5-6,8-11H2,1-4H3,(H,17,18)/t12-,14-/m1/s1
• InChIKey: CRXMWANLBSANKP-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 13.914932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.058964286
• LogD (pH = 7.4): 0.8727773
• Log P: 0.90449476
• 摩尔折射率: 92.053 cm^3
• 极化性: 36.38842 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.8
• LOG S: -2.21
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3