(1R,5R)-6-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 583014
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1[C@H]2CN(S(=O)(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C15H24N4O3S/c1-4-19-11(2)7-14(16-19)15(20)18-9-12-5-6-13(18)10-17(8-12)23(3,21)22/h7,12-13H,4-6,8-10H2,1-3H3/t12-,13+/m0/s1
• InChIKey: UACZTUDYSXVEBA-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(1-ethyl-5-methylpyrazole-3-carbonyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]-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): -0.21954688
• LogD (pH = 7.4): -0.21954326
• Log P: -0.21954322
• 摩尔折射率: 99.1032 cm^3
• 极化性: 34.016804 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.62
• LOG S: -2.46
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2