3-(2-methoxyphenyl)-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 523718
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1([C@H]2CN(c3ncccn3)C[C@@H](C1)CC2)C(=O)CCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C21H26N4O2/c1-27-19-6-3-2-5-17(19)8-10-20(26)25-14-16-7-9-18(25)15-24(13-16)21-22-11-4-12-23-21/h2-6,11-12,16,18H,7-10,13-15H2,1H3/t16-,18+/m0/s1
• InChIKey: DQWWWQJNGHQVAJ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(2-methoxyphenyl)-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(2-methoxyphenyl)propanoyl]-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5997481
• LogD (pH = 7.4): 2.6018755
• Log P: 2.6019027
• 摩尔折射率: 105.0257 cm^3
• 极化性: 39.956905 Å^3
• 极化表面积: 58.56 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: 3.31
• LOG S: -4.7
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5