(3R)-N-[(4-methoxyphenyl)methyl]-N-propyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 749075
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: C(=O)([C@@H]1NCc2c(C1)cccc2)N(Cc1ccc(cc1)OC)CCC
• Canonical SMILES: CCCN(C(=O)[C@@H]1NCc2c(C1)cccc2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H26N2O2/c1-3-12-23(15-16-8-10-19(25-2)11-9-16)21(24)20-13-17-6-4-5-7-18(17)14-22-20/h4-11,20,22H,3,12-15H2,1-2H3/t20-/m1/s1
• InChIKey: CRKMMNXXHLPOHW-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-N-[(4-methoxyphenyl)methyl]-N-propyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: (3R)-N-[(4-methoxyphenyl)methyl]-N-propyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• Synonyms: (3R)-N-(4-methoxybenzyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0037359
• LogD (pH = 7.4): 2.728652
• Log P: 3.3479645
• Molar Refractivity: 100.4095 cm^3
• Polarizability: 39.184826 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.59
• LOG S: -4.73
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6