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

• ChemBase编号: 392346
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(C(=O)c2n[nH]cc2)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)c1cc[nH]n1
• InChI: InChI=1S/C20H26N4O/c25-20(19-10-11-21-22-19)24-14-17-8-9-18(24)15-23(13-17)12-4-7-16-5-2-1-3-6-16/h1-3,5-6,10-11,17-18H,4,7-9,12-15H2,(H,21,22)/t17-,18+/m0/s1
• InChIKey: RJFSUQNOCKPVNK-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3-phenylpropyl)-6-(1H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(3-phenylpropyl)-6-(1H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(3-phenylpropyl)-6-(1H-pyrazol-3-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 10.315821
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.33525833
• LogD (pH = 7.4): 1.2831602
• Log P: 2.62373
• 摩尔折射率: 100.0853 cm^3
• 极化性: 37.98205 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.99
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5