3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one

• ChemBase编号: 743780
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(c(nn(c1C)CCC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCOC)C)C(=O)C
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CCn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C20H32N4O3/c1-14-20(16(3)25)15(2)24(21-14)8-7-19(26)23-12-17-5-6-18(13-23)22(11-17)9-10-27-4/h17-18H,5-13H2,1-4H3/t17-,18-/m1/s1
• InChIKey: DGUXOKKUUVAQEY-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• IUPAC传统名: 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• 别名: 1-(1-{3-[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8040695
• LogD (pH = 7.4): -1.0421349
• Log P: 0.015320668
• 摩尔折射率: 116.42 cm^3
• 极化性: 40.331963 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.98
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7