3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[3-(3-ethylphenoxy)azetidin-1-yl]propan-1-one

• ChemBase编号: 430744
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(C(=O)CCN2[C@@H]3C[C@H](C2)CC3)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)CCN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C20H28N2O2/c1-2-15-4-3-5-18(11-15)24-19-13-22(14-19)20(23)8-9-21-12-16-6-7-17(21)10-16/h3-5,11,16-17,19H,2,6-10,12-14H2,1H3/t16-,17+/m1/s1
• InChIKey: JESSJNUHNXNCTQ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[3-(3-ethylphenoxy)azetidin-1-yl]propan-1-one
• IUPAC传统名: 3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[3-(3-ethylphenoxy)azetidin-1-yl]propan-1-one
• 别名: (1S*,4R*)-2-{3-[3-(3-ethylphenoxy)-1-azetidinyl]-3-oxopropyl}-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5997271
• LogD (pH = 7.4): 0.4699749
• Log P: 2.83743
• 摩尔折射率: 94.8355 cm^3
• 极化性: 37.25827 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.39
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6