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

• ChemBase编号: 408109
• 分子式: C18H25ClN4O2
• 平均质量: 364.8697
• 单一同位素质量: 364.16660374
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C(=O)Cn3nc(c(c3)Cl)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)Cn1cc(c(n1)C)Cl
• InChI: InChI=1S/C18H25ClN4O2/c1-12-16(19)10-22(20-12)11-17(24)23-8-13-5-6-15(23)9-21(7-13)18(25)14-3-2-4-14/h10,13-15H,2-9,11H2,1H3/t13-,15+/m0/s1
• InChIKey: MOGDWCGYMTZVJC-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(4-chloro-3-methylpyrazol-1-yl)-1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]-3-(cyclobutylcarbonyl)-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): 1.1232376
• LogD (pH = 7.4): 1.1233767
• Log P: 1.1233785
• 摩尔折射率: 106.2008 cm^3
• 极化性: 36.873013 Å^3
• 极化表面积: 58.44 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: 2.26
• LOG S: -3.79
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3