5-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 437158
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc(=O)n([nH]1)c1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-27-10-9-22-12-15-7-8-17(22)14-23(13-15)20(26)18-11-19(25)24(21-18)16-5-3-2-4-6-16/h2-6,11,15,17,21H,7-10,12-14H2,1H3/t15-,17-/m1/s1
• InChIKey: DHLFQOPVKNCBJB-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 5-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-phenyl-1H-pyrazol-3-one
• 别名: 5-{[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 5.033072
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.028799
• LogD (pH = 7.4): -0.8435275
• Log P: -0.88107836
• 摩尔折射率: 114.1518 cm^3
• 极化性: 39.451817 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.47
• 极化表面积: 70.57 Å^2
• 可自由旋转的化学键: 5