(1R,6S)-9-methyl-3-[2-(1H-pyrazol-1-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 756584
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: C(=O)(c1c(n2nccc2)cccc1)N1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C18H22N4O/c1-20-14-7-8-15(20)13-21(12-9-14)18(23)16-5-2-3-6-17(16)22-11-4-10-19-22/h2-6,10-11,14-15H,7-9,12-13H2,1H3/t14-,15+/m0/s1
• InChIKey: CWYIMHRFFDSPGN-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-3-[2-(1H-pyrazol-1-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-9-methyl-3-[2-(pyrazol-1-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-9-methyl-3-[2-(1H-pyrazol-1-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3443264
• LogD (pH = 7.4): 0.3025942
• Log P: 1.7894677
• 摩尔折射率: 91.0884 cm^3
• 极化性: 35.046192 Å^3

Provided by Chembridge

• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.71