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

• ChemBase编号: 442489
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4ccccc4)C[C@@H](C2)CC3)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C19H22N4O2/c1-21-12-16(9-20-21)19(25)23-11-14-7-8-17(23)13-22(10-14)18(24)15-5-3-2-4-6-15/h2-6,9,12,14,17H,7-8,10-11,13H2,1H3/t14-,17+/m0/s1
• InChIKey: AKTQMNWVNIPAFC-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzoyl-6-(1-methyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzoyl-6-(1-methylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzoyl-6-[(1-methyl-1H-pyrazol-4-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): 1.1973588
• LogD (pH = 7.4): 1.1973727
• Log P: 1.1973728
• 摩尔折射率: 106.6464 cm^3
• 极化性: 35.61146 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: -0.39
• LOG S: -2.65
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2