4-(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}azetidin-3-yl)morpholine

• ChemBase编号: 519583
• 分子式: C17H27N3OS
• 平均质量: 321.48078
• 单一同位素质量: 321.1874835
• SMILES: N1(CC(N2CCOCC2)C1)Cc1scc(c1)CN1CCCC1
• Canonical SMILES: O1CCN(CC1)C1CN(C1)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C17H27N3OS/c1-2-4-18(3-1)10-15-9-17(22-14-15)13-19-11-16(12-19)20-5-7-21-8-6-20/h9,14,16H,1-8,10-13H2
• InChIKey: HTSFMJDBTKIVCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}azetidin-3-yl)morpholine
• IUPAC传统名: 4-(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}azetidin-3-yl)morpholine
• 别名: 4-(1-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}azetidin-3-yl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7512748
• LogD (pH = 7.4): 0.28995666
• Log P: 1.8631043
• 摩尔折射率: 92.3691 cm^3
• 极化性: 35.998394 Å^3
• 极化表面积: 18.95 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: 4
• 质子供体: 0
• Log P: -0.15
• LOG S: -0.41
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5