(4aS,8aS)-2-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-decahydroisoquinolin-4a-ol

• ChemBase ID: 586610
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: N1(C(=O)c2ccc(n3nnnc3)cc2)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnn1)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C17H21N5O2/c23-16(13-4-6-15(7-5-13)22-12-18-19-20-22)21-10-9-17(24)8-2-1-3-14(17)11-21/h4-7,12,14,24H,1-3,8-11H2/t14-,17-/m0/s1
• InChIKey: VOIXNWZGFQLDJQ-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-[4-(1,2,3,4-tetrazol-1-yl)benzoyl]-octahydroisoquinolin-4a-ol
• Synonyms: (4aS*,8aS*)-2-[4-(1H-tetrazol-1-yl)benzoyl]octahydroisoquinolin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470193
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.88998723
• LogD (pH = 7.4): 0.8899875
• Log P: 0.8899875
• Molar Refractivity: 91.9664 cm^3
• Polarizability: 34.24565 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.13
• LOG S: -2.55
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 2