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

• ChemBase编号: 533617
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-3-25-16(2)11-20(22-25)21(26)24-14-18-9-10-19(24)15-23(13-18)12-17-7-5-4-6-8-17/h4-8,11,18-19H,3,9-10,12-15H2,1-2H3/t18-,19+/m0/s1
• InChIKey: ICPJVQAHAFWBPF-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzyl-6-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzyl-6-(1-ethyl-5-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzyl-6-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.06575374
• LogD (pH = 7.4): 1.6906431
• Log P: 2.7829967
• 摩尔折射率: 115.8436 cm^3
• 极化性: 39.737865 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.94
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4