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

• ChemBase编号: 672224
• 分子式: C20H25ClN4O
• 平均质量: 372.8917
• 单一同位素质量: 372.17168912
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccccc2)n(nc(c1Cl)C)C
• Canonical SMILES: Cc1nn(c(c1Cl)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)C
• InChI: InChI=1S/C20H25ClN4O/c1-14-18(21)19(23(2)22-14)20(26)25-12-16-8-9-17(25)13-24(11-16)10-15-6-4-3-5-7-15/h3-7,16-17H,8-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: SOBOYRGOGGWVOD-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzyl-6-(4-chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzyl-6-(4-chloro-2,5-dimethylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzyl-6-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-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): -0.35437295
• LogD (pH = 7.4): 1.4017149
• Log P: 2.4961932
• 摩尔折射率: 115.5911 cm^3
• 极化性: 39.8119 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.87
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3