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

• ChemBase编号: 505207
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1ccc(cc1)CNCC1CC1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccc(cc1)CNCC1CC1
• InChI: InChI=1S/C23H30N2O2/c26-22(16-25-12-11-20-3-1-2-4-21(20)15-25)17-27-23-9-7-19(8-10-23)14-24-13-18-5-6-18/h1-4,7-10,18,22,24,26H,5-6,11-17H2
• InChIKey: MTCDMOBLFKRZMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0784445
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.506497
• LogD (pH = 7.4): 0.08188218
• Log P: 3.3071718
• 摩尔折射率: 109.615 cm^3
• 极化性: 43.01106 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.54
• LOG S: -3.25
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 9