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

• ChemBase编号: 557576
• 分子式: C26H34N2O2
• 平均质量: 406.56036
• 单一同位素质量: 406.26202834
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1cc(CNC(C2CC2)C2CC2)ccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CNC(C1CC1)C1CC1
• InChI: InChI=1S/C26H34N2O2/c29-24(17-28-13-12-20-5-1-2-6-23(20)16-28)18-30-25-7-3-4-19(14-25)15-27-26(21-8-9-21)22-10-11-22/h1-7,14,21-22,24,26-27,29H,8-13,15-18H2
• InChIKey: BILKMLFBRLYXNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 121.2272 cm^3
• 极化性: 47.810898 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
• Acid pKa: 14.078462
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6731404
• LogD (pH = 7.4): 0.7448763
• Log P: 4.1475163

Provided by Chembridge

• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 4
• 质子供体: 2
• Log P: 4.29
• LOG S: -3.98