4-(1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}azetidin-3-yl)morpholine

• ChemBase编号: 634946
• 分子式: C15H24N4OS
• 平均质量: 308.44226
• 单一同位素质量: 308.16708241
• SMILES: c1(ncc(s1)CN1CC(N2CCOCC2)C1)N1CCCC1
• Canonical SMILES: O1CCN(CC1)C1CN(C1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C15H24N4OS/c1-2-4-19(3-1)15-16-9-14(21-15)12-17-10-13(11-17)18-5-7-20-8-6-18/h9,13H,1-8,10-12H2
• InChIKey: XRVQPHJVHVQQHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}azetidin-3-yl)morpholine
• IUPAC传统名: 4-(1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}azetidin-3-yl)morpholine
• 别名: 4-{1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]azetidin-3-yl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.15199943
• LogD (pH = 7.4): 1.4661514
• Log P: 1.5923523
• 摩尔折射率: 85.8309 cm^3
• 极化性: 32.903976 Å^3
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.28
• LOG S: 0.51
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 4