6,7-dimethoxy-2-[3-(pyrrolidin-3-yl)benzoyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 524414
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: N1(C(=O)c2cc(C3CNCC3)ccc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)c1cccc(c1)C1CCNC1
• InChI: InChI=1S/C22H26N2O3/c1-26-20-11-16-7-9-24(14-19(16)12-21(20)27-2)22(25)17-5-3-4-15(10-17)18-6-8-23-13-18/h3-5,10-12,18,23H,6-9,13-14H2,1-2H3
• InChIKey: POZXIOYYYYUNIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2-[3-(pyrrolidin-3-yl)benzoyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-2-[3-(pyrrolidin-3-yl)benzoyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 6,7-dimethoxy-2-[3-(3-pyrrolidinyl)benzoyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7800602
• LogD (pH = 7.4): -0.5799509
• Log P: 2.4587073
• Molar Refractivity: 106.5214 cm^3
• Polarizability: 40.663353 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -3.16
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4