1-[(5-{[3-(2-fluorophenoxy)azetidin-1-yl]methyl}thiophen-2-yl)methyl]pyrrolidine

• ChemBase编号: 313592
• 分子式: C19H23FN2OS
• 平均质量: 346.4621232
• 单一同位素质量: 346.15151259
• SMILES: N1(Cc2sc(cc2)CN2CCCC2)CC(Oc2c(F)cccc2)C1
• Canonical SMILES: Fc1ccccc1OC1CN(C1)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C19H23FN2OS/c20-18-5-1-2-6-19(18)23-15-11-22(12-15)14-17-8-7-16(24-17)13-21-9-3-4-10-21/h1-2,5-8,15H,3-4,9-14H2
• InChIKey: WDHPJMNKHGOJAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{[3-(2-fluorophenoxy)azetidin-1-yl]methyl}thiophen-2-yl)methyl]pyrrolidine
• IUPAC传统名: 1-[(5-{[3-(2-fluorophenoxy)azetidin-1-yl]methyl}thiophen-2-yl)methyl]pyrrolidine
• 别名: 1-[(5-{[3-(2-fluorophenoxy)azetidin-1-yl]methyl}-2-thienyl)methyl]pyrrolidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.351693
• LogD (pH = 7.4): 2.3353627
• Log P: 3.9821513
• 摩尔折射率: 95.8282 cm^3
• 极化性: 37.071472 Å^3
• 极化表面积: 15.71 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: 2.76
• LOG S: -3.08
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6