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

• ChemBase编号: 568010
• 分子式: C27H36N2O2
• 平均质量: 420.58694
• 单一同位素质量: 420.2776784
• SMILES: N(C(C1CC1)C1CC1)(Cc1c(OCC(CN2Cc3c(CC2)cccc3)O)cccc1)C
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccccc1CN(C(C1CC1)C1CC1)C
• InChI: InChI=1S/C27H36N2O2/c1-28(27(21-10-11-21)22-12-13-22)16-24-8-4-5-9-26(24)31-19-25(30)18-29-15-14-20-6-2-3-7-23(20)17-29/h2-9,21-22,25,27,30H,10-19H2,1H3
• InChIKey: UVDSIRRLJPLJQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4430072
• LogD (pH = 7.4): 1.6083734
• Log P: 4.5305643
• 摩尔折射率: 126.5219 cm^3
• 极化性: 49.65654 Å^3
• 极化表面积: 35.94 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: 1
• Log P: 4.76
• LOG S: -3.09
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 10