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

• ChemBase编号: 525854
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C19H30N4O3/c1-13-19(15(3)24)14(2)23(20-13)12-18(25)22-10-16-5-6-17(11-22)21(9-16)7-8-26-4/h16-17H,5-12H2,1-4H3/t16-,17-/m1/s1
• InChIKey: OAIZARAMRDFIOP-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: 1-(1-{2-[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.319859
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3396401
• LogD (pH = 7.4): -0.6540706
• Log P: -0.22169207
• 摩尔折射率: 111.7206 cm^3
• 极化性: 38.49522 Å^3
• 极化表面积: 67.67 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: 5
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.73
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6