ethyl 2-[(2-{[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]carbamoyl}phenyl)amino]acetate

• ChemBase ID: 465026
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: C(=O)(c1c(NCC(=O)OCC)cccc1)N[C@@H]1[C@H](C(=O)N)CC=CC1
• Canonical SMILES: CCOC(=O)CNc1ccccc1C(=O)N[C@H]1CC=CC[C@H]1C(=O)N
• InChI: InChI=1S/C18H23N3O4/c1-2-25-16(22)11-20-14-9-5-4-8-13(14)18(24)21-15-10-6-3-7-12(15)17(19)23/h3-6,8-9,12,15,20H,2,7,10-11H2,1H3,(H2,19,23)(H,21,24)/t12-,15+/m1/s1
• InChIKey: ZKDQEPQHKRZPLS-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2-{[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]carbamoyl}phenyl)amino]acetate
• IUPAC Traditional name: ethyl 2-[(2-{[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]carbamoyl}phenyl)amino]acetate
• Synonyms: ethyl {[2-({[(1S*,6R*)-6-(aminocarbonyl)cyclohex-3-en-1-yl]amino}carbonyl)phenyl]amino}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.380874
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1600835
• LogD (pH = 7.4): 1.1600834
• Log P: 1.1600839
• Molar Refractivity: 95.8681 cm^3
• Polarizability: 35.59979 Å^3
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.49
• LOG S: -2.99
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 8