(1S,5R)-3-{[3-(furan-2-yl)phenyl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 643104
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C1(=O)N[C@@H]2CN(C[C@H]1CCC2)Cc1cc(c2occc2)ccc1
• Canonical SMILES: O=C1N[C@H]2CCC[C@@H]1CN(C2)Cc1cccc(c1)c1ccco1
• InChI: InChI=1S/C19H22N2O2/c22-19-16-6-2-7-17(20-19)13-21(12-16)11-14-4-1-5-15(10-14)18-8-3-9-23-18/h1,3-5,8-10,16-17H,2,6-7,11-13H2,(H,20,22)/t16-,17+/m1/s1
• InChIKey: VWAWPMYFVNZZEW-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[3-(furan-2-yl)phenyl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-{[3-(furan-2-yl)phenyl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-[3-(2-furyl)benzyl]-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 14.151088
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.55656207
• LogD (pH = 7.4): 1.0734525
• Log P: 2.600677
• 摩尔折射率: 89.3768 cm^3
• 极化性: 36.009056 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 3