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

• ChemBase编号: 553682
• 分子式: C20H26N2OS
• 平均质量: 342.49824
• 单一同位素质量: 342.17658446
• SMILES: N1(C(CC1)c1cc(OC)ccc1)Cc1scc(c1)CN1CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCN1Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C20H26N2OS/c1-23-18-6-4-5-17(12-18)20-7-10-22(20)14-19-11-16(15-24-19)13-21-8-2-3-9-21/h4-6,11-12,15,20H,2-3,7-10,13-14H2,1H3
• InChIKey: JFRKWTFLSFEWMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2677872
• LogD (pH = 7.4): 1.9680903
• Log P: 3.6897218
• 摩尔折射率: 101.2167 cm^3
• 极化性: 39.259846 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: 2.49
• LOG S: -2.82
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6