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

• ChemBase ID: 382786
• Molecular Formular: C23H33N3O3S
• Molecular Mass: 431.59142
• Monoisotopic Mass: 431.22426293
• SMILES: c1(n(c(cn1)CN1C[C@H]2[C@H](CC1)CCCC2)Cc1ccccc1)S(=O)(=O)CCOC
• Canonical SMILES: COCCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C23H33N3O3S/c1-29-13-14-30(27,28)23-24-15-22(26(23)16-19-7-3-2-4-8-19)18-25-12-11-20-9-5-6-10-21(20)17-25/h2-4,7-8,15,20-21H,5-6,9-14,16-18H2,1H3/t20-,21-/m0/s1
• InChIKey: BEGDIRAJAAGKAI-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.095694
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2781088
• LogD (pH = 7.4): 3.1811638
• Log P: 3.2218647
• Molar Refractivity: 119.5281 cm^3
• Polarizability: 47.352283 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.12
• LOG S: -2.55
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 7