methyl (2S)-1-{[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl}pyrrolidine-2-carboxylate

• ChemBase ID: 368947
• Molecular Formular: C18H31N3O5S
• Molecular Mass: 401.52084
• Monoisotopic Mass: 401.19844211
• SMILES: c1(S(=O)(=O)CCC(C)C)n(c(cn1)CN1[C@H](C(=O)OC)CCC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CCC(C)C)CN1CCC[C@H]1C(=O)OC
• InChI: InChI=1S/C18H31N3O5S/c1-14(2)7-11-27(23,24)18-19-12-15(21(18)9-10-25-3)13-20-8-5-6-16(20)17(22)26-4/h12,14,16H,5-11,13H2,1-4H3/t16-/m0/s1
• InChIKey: SXTCEKLHCMZLBU-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-{[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-{[3-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)imidazol-4-yl]methyl}pyrrolidine-2-carboxylate
• Synonyms: methyl 1-({1-(2-methoxyethyl)-2-[(3-methylbutyl)sulfonyl]-1H-imidazol-5-yl}methyl)-L-prolinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4176491
• LogD (pH = 7.4): 1.422114
• Log P: 1.4221712
• Molar Refractivity: 103.3293 cm^3
• Polarizability: 41.16186 Å^3
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.94
• LOG S: -1.04
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 8