N,N-dimethyl-2-[(1S,5R)-7-oxo-3-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 735678
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(n4nccc4)cccc3)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccccc1n1cccn1)C
• InChI: InChI=1S/C21H27N5O2/c1-23(2)20(27)15-25-18-9-8-17(21(25)28)13-24(14-18)12-16-6-3-4-7-19(16)26-11-5-10-22-26/h3-7,10-11,17-18H,8-9,12-15H2,1-2H3/t17-,18+/m0/s1
• InChIKey: XQPQIAJSUBYDHO-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-{[2-(pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-7-oxo-3-[2-(1H-pyrazol-1-yl)benzyl]-3,6-diazabicyclo[3.2.2]non-6-yl}acetamide

理论计算性质

JChem

• Acid pKa: 19.53282
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6306585
• LogD (pH = 7.4): 0.13759883
• Log P: 0.8765237
• 摩尔折射率: 108.2073 cm^3
• 极化性: 41.986458 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.68
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5