1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase ID: 558094
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: N1(C(=O)Cn2nnnc2)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)Cn1cnnn1
• InChI: InChI=1S/C18H23N5O2/c24-17(12-22-13-19-20-21-22)23-11-10-18(25,14-6-2-1-3-7-14)15-8-4-5-9-16(15)23/h1-3,6-7,13,15-16,25H,4-5,8-12H2/t15-,16-,18+/m0/s1
• InChIKey: FUHRIKMEMSYBBM-XYJFISCASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• Synonyms: (4S*,4aS*,8aS*)-4-phenyl-1-(1H-tetrazol-1-ylacetyl)decahydro-4-quinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.789226
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.83666956
• LogD (pH = 7.4): 0.8366695
• Log P: 0.8366697
• Molar Refractivity: 105.6193 cm^3
• Polarizability: 35.63419 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.87
• LOG S: -3.29
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3