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

• ChemBase编号: 759813
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: N1(Cc2sc(cc2)CN2CCCC2)CC(Oc2c(OC)cccc2)C1
• Canonical SMILES: COc1ccccc1OC1CN(C1)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C20H26N2O2S/c1-23-19-6-2-3-7-20(19)24-16-12-22(13-16)15-18-9-8-17(25-18)14-21-10-4-5-11-21/h2-3,6-9,16H,4-5,10-15H2,1H3
• InChIKey: KYBSVRJQPAOJQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.109804966
• LogD (pH = 7.4): 2.028491
• Log P: 3.6817782
• 摩尔折射率: 102.075 cm^3
• 极化性: 39.935314 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.01
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7