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

• ChemBase编号: 706521
• 分子式: C19H23ClN4O
• 平均质量: 358.86512
• 单一同位素质量: 358.15603906
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccccc2)c(cn(n1)C)Cl
• Canonical SMILES: Cn1nc(c(c1)Cl)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C19H23ClN4O/c1-22-13-17(20)18(21-22)19(25)24-11-15-7-8-16(24)12-23(10-15)9-14-5-3-2-4-6-14/h2-6,13,15-16H,7-12H2,1H3/t15-,16+/m0/s1
• InChIKey: KYZBADDIDAHWIJ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzyl-6-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzyl-6-(4-chloro-1-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzyl-6-[(4-chloro-1-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): 0.061319165
• LogD (pH = 7.4): 1.8288577
• Log P: 2.8306723
• 摩尔折射率: 110.7501 cm^3
• 极化性: 38.050163 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: 1.83
• LOG S: -3.38
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3