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

• ChemBase ID: 447469
• Molecular Formular: C33H40ClN3O4
• Molecular Mass: 578.1414
• Monoisotopic Mass: 577.27073446
• SMILES: N1([C@H](C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)C[C@H](C1)NCc1c(c(c(cc1)OC)C)C)Cc1cc(Cl)ccc1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NCc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C33H40ClN3O4/c1-21-22(2)30(39-3)10-9-25(21)17-35-28-16-29(37(20-28)18-23-7-6-8-27(34)13-23)33(38)36-12-11-24-14-31(40-4)32(41-5)15-26(24)19-36/h6-10,13-15,28-29,35H,11-12,16-20H2,1-5H3/t28-,29+/m1/s1
• InChIKey: FFSOHYUDYWJJAX-WDYNHAJCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.312083
• LogD (pH = 7.4): 3.6108148
• Log P: 5.4754987
• Molar Refractivity: 164.1488 cm^3
• Polarizability: 63.67047 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 5.93
• LOG S: -5.36
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 6