1-(1-methyl-5-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 614251
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: c1(cn(c(c1)CN1CC(N2CCOCC2)C1)C)C(=O)C
• Canonical SMILES: CC(=O)c1cc(n(c1)C)CN1CC(C1)N1CCOCC1
• InChI: InChI=1S/C15H23N3O2/c1-12(19)13-7-14(16(2)8-13)9-17-10-15(11-17)18-3-5-20-6-4-18/h7-8,15H,3-6,9-11H2,1-2H3
• InChIKey: BCQNKYXHWFDQPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-5-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(1-methyl-5-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}pyrrol-3-yl)ethanone
• 别名: 1-{1-methyl-5-[(3-morpholin-4-ylazetidin-1-yl)methyl]-1H-pyrrol-3-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.896889
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.438937
• LogD (pH = 7.4): 0.3543176
• Log P: 0.3842376
• 摩尔折射率: 79.3313 cm^3
• 极化性: 30.553665 Å^3
• 极化表面积: 37.71 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: -1.36
• LOG S: 0.56
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 4