(1S,5R)-6-methyl-3-{[3-(5-methylfuran-2-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 473874
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(c(nn(c1)c1ccccc1)c1oc(cc1)C)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: Cc1ccc(o1)c1nn(cc1CN1C[C@@H]2CC[C@H](C1)N(C2=O)C)c1ccccc1
• InChI: InChI=1S/C23H26N4O2/c1-16-8-11-21(29-16)22-18(14-27(24-22)19-6-4-3-5-7-19)13-26-12-17-9-10-20(15-26)25(2)23(17)28/h3-8,11,14,17,20H,9-10,12-13,15H2,1-2H3/t17-,20+/m0/s1
• InChIKey: OGEYPVDCZBISNL-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-{[3-(5-methylfuran-2-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-{[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-{[3-(5-methyl-2-furyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.83439404
• LogD (pH = 7.4): 2.549799
• Log P: 3.0510144
• 摩尔折射率: 112.8119 cm^3
• 极化性: 44.862873 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.74
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 4