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

• ChemBase编号: 422927
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)CCCc2ccccc2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C23H32N4O/c1-3-21-17(2)22(25-24-21)23(28)27-15-19-11-12-20(27)16-26(14-19)13-7-10-18-8-5-4-6-9-18/h4-6,8-9,19-20H,3,7,10-16H2,1-2H3,(H,24,25)/t19-,20+/m0/s1
• InChIKey: KGAKHFMUAOVGQP-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 11.691339
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48756015
• LogD (pH = 7.4): 2.0540783
• Log P: 3.7156594
• 摩尔折射率: 114.5944 cm^3
• 极化性: 43.349464 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.54
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6