(4aS,8aR)-2-[1-(diphenylmethyl)-1H-1,2,3-triazole-4-carbonyl]-decahydroisoquinoline

• ChemBase ID: 658279
• Molecular Formular: C25H28N4O
• Molecular Mass: 400.51602
• Monoisotopic Mass: 400.22631154
• SMILES: c1(nnn(c1)C(c1ccccc1)c1ccccc1)C(=O)N1C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: O=C(c1nnn(c1)C(c1ccccc1)c1ccccc1)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C25H28N4O/c30-25(28-16-15-19-9-7-8-14-22(19)17-28)23-18-29(27-26-23)24(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-6,10-13,18-19,22,24H,7-9,14-17H2/t19-,22-/m0/s1
• InChIKey: UAODHTDUAAVRLN-UGKGYDQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-2-[1-(diphenylmethyl)-1H-1,2,3-triazole-4-carbonyl]-decahydroisoquinoline
• IUPAC Traditional name: (4aS,8aR)-2-[1-(diphenylmethyl)-1,2,3-triazole-4-carbonyl]-octahydro-1H-isoquinoline
• Synonyms: (4aS*,8aR*)-2-{[1-(diphenylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}decahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.1405554
• LogD (pH = 7.4): 5.1405554
• Log P: 5.1405554
• Molar Refractivity: 129.2756 cm^3
• Polarizability: 45.164005 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.13
• LOG S: -6.46
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4