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

• ChemBase编号: 450285
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1cc(CNCCN2CCCC2)ccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CNCCN1CCCC1
• InChI: InChI=1S/C25H35N3O2/c29-24(19-28-14-10-22-7-1-2-8-23(22)18-28)20-30-25-9-5-6-21(16-25)17-26-11-15-27-12-3-4-13-27/h1-2,5-9,16,24,26,29H,3-4,10-15,17-20H2
• InChIKey: IGAKWZHHHRCZGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({[2-(pyrrolidin-1-yl)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-[3-({[2-(pyrrolidin-1-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-[3-({[2-(1-pyrrolidinyl)ethyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078425
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.049014
• LogD (pH = 7.4): 0.09448156
• Log P: 2.9510367
• 摩尔折射率: 123.2331 cm^3
• 极化性: 48.2247 Å^3
• 极化表面积: 47.97 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: 5
• 质子供体: 2
• Log P: 3.59
• LOG S: -2.3
• 极化表面积: 47.97 Å^2
• 可自由旋转的化学键: 10