(4aS,8aS)-4a-hydroxy-N-(2-methoxy-5-methylphenyl)-decahydroisoquinoline-2-carboxamide

• ChemBase ID: 750910
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: C(=O)(N1C[C@H]2[C@](CC1)(O)CCCC2)Nc1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O)C
• InChI: InChI=1S/C18H26N2O3/c1-13-6-7-16(23-2)15(11-13)19-17(21)20-10-9-18(22)8-4-3-5-14(18)12-20/h6-7,11,14,22H,3-5,8-10,12H2,1-2H3,(H,19,21)/t14-,18-/m0/s1
• InChIKey: HSVZPQIRTLHMPF-KSSFIOAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-4a-hydroxy-N-(2-methoxy-5-methylphenyl)-decahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: (4aS,8aS)-4a-hydroxy-N-(2-methoxy-5-methylphenyl)-octahydroisoquinoline-2-carboxamide
• Synonyms: (4aS*,8aS*)-4a-hydroxy-N-(2-methoxy-5-methylphenyl)octahydroisoquinoline-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.885654
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2618377
• LogD (pH = 7.4): 2.2618244
• Log P: 2.261838
• Molar Refractivity: 90.9972 cm^3
• Polarizability: 34.52616 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.35
• LOG S: -3.53
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 2