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

• ChemBase ID: 532100
• Molecular Formular: C36H39N3O4
• Molecular Mass: 577.71256
• Monoisotopic Mass: 577.29405674
• SMILES: N1([C@H](C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)C[C@@H](C1)NCc1cc(Oc2ccccc2)ccc1)Cc1ccccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C36H39N3O4/c1-41-34-19-28-16-17-38(24-29(28)20-35(34)42-2)36(40)33-21-30(25-39(33)23-26-10-5-3-6-11-26)37-22-27-12-9-15-32(18-27)43-31-13-7-4-8-14-31/h3-15,18-20,30,33,37H,16-17,21-25H2,1-2H3/t30-,33-/m0/s1
• InChIKey: SSKBOBJNZSHUMS-DITALETJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2770214
• LogD (pH = 7.4): 3.818186
• Log P: 5.5025697
• Molar Refractivity: 169.0392 cm^3
• Polarizability: 66.11261 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 6.5
• LOG S: -5.47
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 8