(1R,5R)-3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 628152
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)C)ccc1
• Canonical SMILES: Cc1cc(n(n1)c1cccc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C)C
• InChI: InChI=1S/C20H26N4O/c1-14-9-15(2)24(21-14)18-6-4-5-17(10-18)20(25)23-12-16-7-8-19(13-23)22(3)11-16/h4-6,9-10,16,19H,7-8,11-13H2,1-3H3/t16-,19-/m1/s1
• InChIKey: NIBBQFPZPLVJKU-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6612924
• LogD (pH = 7.4): 1.1078899
• Log P: 2.1051939
• 摩尔折射率: 100.9042 cm^3
• 极化性: 38.56778 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.34
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2