1-({3-[2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propoxy]phenyl}methyl)azetidin-3-ol

• ChemBase编号: 353777
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(CC(C1)O)Cc1cc(OCC(CN2Cc3c(CC2)cccc3)O)ccc1
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CN1CC(C1)O
• InChI: InChI=1S/C22H28N2O3/c25-20-13-24(14-20)11-17-4-3-7-22(10-17)27-16-21(26)15-23-9-8-18-5-1-2-6-19(18)12-23/h1-7,10,20-21,25-26H,8-9,11-16H2
• InChIKey: OJCGWIMRUBBCHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propoxy]phenyl}methyl)azetidin-3-ol
• IUPAC传统名: 1-({3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl}methyl)azetidin-3-ol
• 别名: 1-{3-[3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropoxy]benzyl}azetidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.00172
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4543418
• LogD (pH = 7.4): 1.2402911
• Log P: 2.1077826
• 摩尔折射率: 106.9612 cm^3
• 极化性: 41.76737 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.06
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 7