(1S,5R)-3-benzyl-6-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 497177
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccccc2)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)C
• InChI: InChI=1S/C22H30N4O/c1-4-26-17(3)21(16(2)23-26)22(27)25-14-19-10-11-20(25)15-24(13-19)12-18-8-6-5-7-9-18/h5-9,19-20H,4,10-15H2,1-3H3/t19-,20+/m0/s1
• InChIKey: GFJIYUSHWGEIIS-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzyl-6-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzyl-6-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzyl-6-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-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): -0.37636185
• LogD (pH = 7.4): 1.3685486
• Log P: 2.5285165
• 摩尔折射率: 120.8071 cm^3
• 极化性: 41.496304 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: 2.45
• LOG S: -3.96
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4