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

• ChemBase编号: 649696
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: N1(Cc2scc(c2)CN2CCCC2)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C20H26N2O2S/c1-23-17-5-4-6-18(10-17)24-19-12-22(13-19)14-20-9-16(15-25-20)11-21-7-2-3-8-21/h4-6,9-10,15,19H,2-3,7-8,11-14H2,1H3
• InChIKey: WZTOZOWKLAIPIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.28274232
• LogD (pH = 7.4): 2.1107297
• Log P: 3.5493386
• 摩尔折射率: 102.2909 cm^3
• 极化性: 39.931133 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: 2.55
• LOG S: -2.98
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7