(4aS,8aS)-N-(3-cyanophenyl)-4a-hydroxy-decahydroisoquinoline-2-carboxamide

• ChemBase ID: 420389
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: C(=O)(N1C[C@H]2[C@](CC1)(O)CCCC2)Nc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C17H21N3O2/c18-11-13-4-3-6-15(10-13)19-16(21)20-9-8-17(22)7-2-1-5-14(17)12-20/h3-4,6,10,14,22H,1-2,5,7-9,12H2,(H,19,21)/t14-,17-/m0/s1
• InChIKey: ROLGXDPOMBEMTA-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-N-(3-cyanophenyl)-4a-hydroxy-decahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: (4aS,8aS)-N-(3-cyanophenyl)-4a-hydroxy-octahydroisoquinoline-2-carboxamide
• Synonyms: (4aS*,8aS*)-N-(3-cyanophenyl)-4a-hydroxyoctahydroisoquinoline-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.040776
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7621839
• LogD (pH = 7.4): 1.762183
• Log P: 1.7621839
• Molar Refractivity: 85.2144 cm^3
• Polarizability: 32.073383 Å^3
• Polar Surface Area: 76.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.1
• LOG S: -3.44
• Polar Surface Area: 76.36 Å^2
• Rotatable Bonds: 1