(1S,4S)-2-[3-(5-methylfuran-2-yl)benzoyl]-2,5-diazabicyclo[2.2.1]heptane

• ChemBase编号: 619975
• 分子式: C17H18N2O2
• 平均质量: 282.33702
• 单一同位素质量: 282.13682783
• SMILES: N1(C(=O)c2cc(c3oc(cc3)C)ccc2)[C@H]2C[C@H](NC2)C1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)C(=O)N1C[C@@H]2C[C@H]1CN2
• InChI: InChI=1S/C17H18N2O2/c1-11-5-6-16(21-11)12-3-2-4-13(7-12)17(20)19-10-14-8-15(19)9-18-14/h2-7,14-15,18H,8-10H2,1H3/t14-,15-/m0/s1
• InChIKey: ZURZEVFLCCLPTR-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-[3-(5-methylfuran-2-yl)benzoyl]-2,5-diazabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-[3-(5-methylfuran-2-yl)benzoyl]-2,5-diazabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-[3-(5-methyl-2-furyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.5424937
• LogD (pH = 7.4): -0.57133466
• Log P: 1.6503122
• 摩尔折射率: 80.5988 cm^3
• 极化性: 32.021267 Å^3
• 极化表面积: 45.48 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: 1
• Log P: 2.75
• LOG S: -3.14
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 2