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

• ChemBase ID: 450285
• Molecular Formular: C25H35N3O2
• Molecular Mass: 409.5643
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({[2-(pyrrolidin-1-yl)ethyl]amino}methyl)phenoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol
• IUPAC Traditional name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-({[2-(pyrrolidin-1-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-[3-({[2-(1-pyrrolidinyl)ethyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078425
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.049014
• LogD (pH = 7.4): 0.09448156
• Log P: 2.9510367
• Molar Refractivity: 123.2331 cm^3
• Polarizability: 48.2247 Å^3
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.59
• LOG S: -2.3
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 10