(3R,5S)-1-benzyl-N-[(4-chlorophenyl)methyl]-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)pyrrolidin-3-amine

• ChemBase ID: 507263
• Molecular Formular: C30H34ClN3O3
• Molecular Mass: 520.06226
• Monoisotopic Mass: 519.22886964
• SMILES: N1([C@H](C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)C[C@H](C1)NCc1ccc(Cl)cc1)Cc1ccccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C30H34ClN3O3/c1-36-28-14-23-12-13-33(19-24(23)15-29(28)37-2)30(35)27-16-26(32-17-21-8-10-25(31)11-9-21)20-34(27)18-22-6-4-3-5-7-22/h3-11,14-15,26-27,32H,12-13,16-20H2,1-2H3/t26-,27+/m1/s1
• InChIKey: UONZILWTTPRSNK-SXOMAYOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-1-benzyl-N-[(4-chlorophenyl)methyl]-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,5S)-1-benzyl-N-[(4-chlorophenyl)methyl]-5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-3-amine
• Synonyms: (3R,5S)-1-benzyl-N-(4-chlorobenzyl)-5-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.360988
• LogD (pH = 7.4): 2.874065
• Log P: 4.606327
• Molar Refractivity: 147.6032 cm^3
• Polarizability: 57.624306 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.11
• LOG S: -4.69
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 6