1-{3-[({3-[2-hydroxy-3-(morpholin-4-yl)propoxy]phenyl}methyl)amino]propyl}pyrrolidin-2-one

• ChemBase编号: 601291
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: N1(C(=O)CCC1)CCCNCc1cc(OCC(CN2CCOCC2)O)ccc1
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CNCCCN1CCCC1=O
• InChI: InChI=1S/C21H33N3O4/c25-19(16-23-10-12-27-13-11-23)17-28-20-5-1-4-18(14-20)15-22-7-3-9-24-8-2-6-21(24)26/h1,4-5,14,19,22,25H,2-3,6-13,15-17H2
• InChIKey: NZZVEHGJOXOOMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[({3-[2-hydroxy-3-(morpholin-4-yl)propoxy]phenyl}methyl)amino]propyl}pyrrolidin-2-one
• IUPAC传统名: 1-{3-[({3-[2-hydroxy-3-(morpholin-4-yl)propoxy]phenyl}methyl)amino]propyl}pyrrolidin-2-one
• 别名: 1-[3-({3-[2-hydroxy-3-(4-morpholinyl)propoxy]benzyl}amino)propyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.078813
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.24465
• LogD (pH = 7.4): -2.0662346
• Log P: 0.07623407
• 摩尔折射率: 108.8763 cm^3
• 极化性: 42.74622 Å^3
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.81
• LOG S: -0.48
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 11