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

• ChemBase编号: 461573
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4ccccc4)C[C@@H](C2)CC3)c(cn(n1)C)Cl
• Canonical SMILES: Cn1cc(c(n1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)Cl
• InChI: InChI=1S/C19H21ClN4O2/c1-22-12-16(20)17(21-22)19(26)24-10-13-7-8-15(24)11-23(9-13)18(25)14-5-3-2-4-6-14/h2-6,12-13,15H,7-11H2,1H3/t13-,15+/m0/s1
• InChIKey: GXTPMLWJECGRRL-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzoyl-6-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzoyl-6-(4-chloro-1-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzoyl-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): 2.1872673
• LogD (pH = 7.4): 2.1872678
• Log P: 2.1872678
• 摩尔折射率: 111.0792 cm^3
• 极化性: 37.562202 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.45
• LOG S: -2.3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2