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

• ChemBase编号: 845068
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: N1(C(=O)CCC1)CCCNCc1ccc(OCC(CN2Cc3c(CC2)cccc3)O)cc1
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccc(cc1)CNCCCN1CCCC1=O
• InChI: InChI=1S/C26H35N3O3/c30-24(19-28-16-12-22-5-1-2-6-23(22)18-28)20-32-25-10-8-21(9-11-25)17-27-13-4-15-29-14-3-7-26(29)31/h1-2,5-6,8-11,24,27,30H,3-4,7,12-20H2
• InChIKey: ZMONAPVHJNSKET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[({4-[2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propoxy]phenyl}methyl)amino]propyl}pyrrolidin-2-one
• IUPAC传统名: 1-{3-[({4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl}methyl)amino]propyl}pyrrolidin-2-one
• 别名: 1-[3-({4-[3-(3,4-dihydro-2(1H)-isoquinolinyl)-2-hydroxypropoxy]benzyl}amino)propyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.078431
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7263484
• LogD (pH = 7.4): -0.9087277
• Log P: 2.059096
• 摩尔折射率: 127.724 cm^3
• 极化性: 49.723656 Å^3
• 极化表面积: 65.04 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: 5
• 质子供体: 2
• Log P: 2.69
• LOG S: -2.56
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 11