(1R,5S)-3-[(6-methoxy-2H-chromen-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 517228
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: C1(=O)[C@H]2CN(CC3=Cc4c(OC3)ccc(c4)OC)C[C@@H](N1)CC2
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)CN1C[C@@H]2CC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C18H22N2O3/c1-22-16-4-5-17-14(7-16)6-12(11-23-17)8-20-9-13-2-3-15(10-20)19-18(13)21/h4-7,13,15H,2-3,8-11H2,1H3,(H,19,21)/t13-,15+/m1/s1
• InChIKey: HYDQEKBWZFNRDX-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-[(6-methoxy-2H-chromen-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1R,5S)-3-[(6-methoxy-2H-chromen-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1R*,5S*)-3-[(6-methoxy-2H-chromen-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 13.879185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4837109
• LogD (pH = 7.4): 0.28855872
• Log P: 1.2243766
• 摩尔折射率: 88.2891 cm^3
• 极化性: 34.160038 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.77
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3