(4aS,8aS)-4a-hydroxy-N-[3-(2-methoxyacetamido)phenyl]-decahydroisoquinoline-2-carboxamide

• ChemBase ID: 467884
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: C(=O)(N1C[C@H]2[C@](CC1)(O)CCCC2)Nc1cc(NC(=O)COC)ccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)NC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C19H27N3O4/c1-26-13-17(23)20-15-6-4-7-16(11-15)21-18(24)22-10-9-19(25)8-3-2-5-14(19)12-22/h4,6-7,11,14,25H,2-3,5,8-10,12-13H2,1H3,(H,20,23)(H,21,24)/t14-,19-/m0/s1
• InChIKey: OZDGDOCMPIFNMO-LIRRHRJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-4a-hydroxy-N-[3-(2-methoxyacetamido)phenyl]-decahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: (4aS,8aS)-4a-hydroxy-N-[3-(2-methoxyacetamido)phenyl]-octahydroisoquinoline-2-carboxamide
• Synonyms: (4aS*,8aS*)-4a-hydroxy-N-{3-[(methoxyacetyl)amino]phenyl}octahydroisoquinoline-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.612972
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.96967655
• LogD (pH = 7.4): 0.96967405
• Log P: 0.96967655
• Molar Refractivity: 100.8092 cm^3
• Polarizability: 37.68609 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.25
• LOG S: -2.9
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 4