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

• ChemBase编号: 862615
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N1(C(=O)CN2[C@@H]3C[C@H](C2)CC3)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)CN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C19H26N2O2/c1-2-14-4-3-5-17(9-14)23-18-11-21(12-18)19(22)13-20-10-15-6-7-16(20)8-15/h3-5,9,15-16,18H,2,6-8,10-13H2,1H3/t15-,16+/m1/s1
• InChIKey: LOGZNKNPGQKTMG-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[3-(3-ethylphenoxy)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[3-(3-ethylphenoxy)azetidin-1-yl]ethanone
• 别名: (1S*,4R*)-2-{2-[3-(3-ethylphenoxy)-1-azetidinyl]-2-oxoethyl}-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): 0.0026623423
• LogD (pH = 7.4): 1.776229
• Log P: 2.6004171
• 摩尔折射率: 90.1361 cm^3
• 极化性: 35.415653 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.15
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5