1-[2-({[2-(methylsulfanyl)ethyl]amino}methyl)phenoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol

• ChemBase编号: 779943
• 分子式: C22H30N2O2S
• 平均质量: 386.5508
• 单一同位素质量: 386.20279921
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1c(CNCCSC)cccc1)O
• Canonical SMILES: CSCCNCc1ccccc1OCC(CN1CCc2c(C1)cccc2)O
• InChI: InChI=1S/C22H30N2O2S/c1-27-13-11-23-14-19-7-4-5-9-22(19)26-17-21(25)16-24-12-10-18-6-2-3-8-20(18)15-24/h2-9,21,23,25H,10-17H2,1H3
• InChIKey: LHYAZBKRVRFDKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[2-(methylsulfanyl)ethyl]amino}methyl)phenoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-({[2-(methylsulfanyl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-[2-({[2-(methylthio)ethyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078399
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2406693
• LogD (pH = 7.4): 1.0868486
• Log P: 3.3189638
• 摩尔折射率: 114.7989 cm^3
• 极化性: 44.955223 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.36
• LOG S: -3.38
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 9