3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 706783
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(c(nn(c1C)CCC(=O)N1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2)C)C(=O)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C)CCn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C19H28N4O3/c1-12-19(14(3)24)13(2)23(20-12)8-7-18(26)22-10-16-5-6-17(22)11-21(9-16)15(4)25/h16-17H,5-11H2,1-4H3/t16-,17+/m0/s1
• InChIKey: KGAJEOCNVDNCTK-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: 1-(1-{3-[(1S*,5R*)-3-acetyl-3,6-diazabicyclo[3.2.2]non-6-yl]-3-oxopropyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.327116
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.71143883
• LogD (pH = 7.4): -0.7108174
• Log P: -0.71080947
• 摩尔折射率: 109.6477 cm^3
• 极化性: 37.502792 Å^3
• 极化表面积: 75.51 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: 0.88
• LOG S: -2.58
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4