(3S,5S)-1-benzyl-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N-{[4-(dimethylamino)phenyl]methyl}pyrrolidin-3-amine

• ChemBase ID: 593903
• Molecular Formular: C32H40N4O3
• Molecular Mass: 528.685
• Monoisotopic Mass: 528.31004116
• SMILES: N1([C@H](C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)C[C@@H](C1)NCc1ccc(N(C)C)cc1)Cc1ccccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C32H40N4O3/c1-34(2)28-12-10-23(11-13-28)19-33-27-18-29(36(22-27)20-24-8-6-5-7-9-24)32(37)35-15-14-25-16-30(38-3)31(39-4)17-26(25)21-35/h5-13,16-17,27,29,33H,14-15,18-22H2,1-4H3/t27-,29-/m0/s1
• InChIKey: YBEBVLVMRYJFCK-YTMVLYRLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7525558
• LogD (pH = 7.4): 2.1490343
• Log P: 4.1103263
• Molar Refractivity: 157.227 cm^3
• Polarizability: 60.6 Å^3
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.56
• LOG S: -4.73
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 6