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

• ChemBase编号: 732393
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1(nc(cc1C)C)CC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C22H30N4O2/c1-16-10-17(2)26(23-16)15-22(27)25-13-19-4-7-20(25)14-24(12-19)11-18-5-8-21(28-3)9-6-18/h5-6,8-10,19-20H,4,7,11-15H2,1-3H3/t19-,20+/m0/s1
• InChIKey: JAIBQTIUYDAYGC-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.89129907
• LogD (pH = 7.4): 0.8826007
• Log P: 1.8344377
• 摩尔折射率: 121.3501 cm^3
• 极化性: 42.460827 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 2.83
• LOG S: -4.41
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5