1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-chloro-3-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 325623
• 分子式: C20H25ClN4O
• 平均质量: 372.8917
• 单一同位素质量: 372.17168912
• SMILES: n1(nc(c(c1)Cl)C)CC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)Cn1nc(c(c1)Cl)C
• InChI: InChI=1S/C20H25ClN4O/c1-15-19(21)13-25(22-15)14-20(26)24-11-17-7-8-18(12-24)23(10-17)9-16-5-3-2-4-6-16/h2-6,13,17-18H,7-12,14H2,1H3/t17-,18-/m1/s1
• InChIKey: JYZMOATYSWARIJ-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-chloro-3-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-chloro-3-methylpyrazol-1-yl)ethanone
• 别名: (1R*,5R*)-6-benzyl-3-[(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]-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): -0.4849736
• LogD (pH = 7.4): 1.2651284
• Log P: 2.3965924
• 摩尔折射率: 114.542 cm^3
• 极化性: 40.082527 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: 3.4
• LOG S: -4.82
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4