(4aS,8aR)-2-{[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}-decahydroisoquinoline

• ChemBase ID: 406116
• Molecular Formular: C22H31N3O2S
• Molecular Mass: 401.56544
• Monoisotopic Mass: 401.21369825
• SMILES: c1(n(c(cn1)CN1C[C@H]2[C@H](CC1)CCCC2)Cc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C22H31N3O2S/c1-2-28(26,27)22-23-14-21(25(22)15-18-8-4-3-5-9-18)17-24-13-12-19-10-6-7-11-20(19)16-24/h3-5,8-9,14,19-20H,2,6-7,10-13,15-17H2,1H3/t19-,20-/m0/s1
• InChIKey: RZZVQZNGJQHJBL-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-2-{[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}-decahydroisoquinoline
• IUPAC Traditional name: (4aS,8aR)-2-{[3-benzyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}-octahydro-1H-isoquinoline
• Synonyms: (4aS*,8aR*)-2-{[1-benzyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}decahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.790821
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6811068
• LogD (pH = 7.4): 3.5848677
• Log P: 3.625648
• Molar Refractivity: 113.6468 cm^3
• Polarizability: 44.816547 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.5
• LOG S: -3.0
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5