(2S)-N-(3-chloro-2-ethoxyphenyl)-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxamide

• ChemBase ID: 505205
• Molecular Formular: C18H24ClN3O4
• Molecular Mass: 381.85386
• Monoisotopic Mass: 381.14553394
• SMILES: C(=O)(N1[C@H](C(=O)N2CCOCC2)CCC1)Nc1c(c(Cl)ccc1)OCC
• Canonical SMILES: CCOc1c(cccc1Cl)NC(=O)N1CCC[C@H]1C(=O)N1CCOCC1
• InChI: InChI=1S/C18H24ClN3O4/c1-2-26-16-13(19)5-3-6-14(16)20-18(24)22-8-4-7-15(22)17(23)21-9-11-25-12-10-21/h3,5-6,15H,2,4,7-12H2,1H3,(H,20,24)/t15-/m0/s1
• InChIKey: OVOXFKPYJLARDW-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(3-chloro-2-ethoxyphenyl)-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-N-(3-chloro-2-ethoxyphenyl)-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxamide
• Synonyms: (2S)-N-(3-chloro-2-ethoxyphenyl)-2-(morpholin-4-ylcarbonyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.665558
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.64559
• LogD (pH = 7.4): 1.6455679
• Log P: 1.6455903
• Molar Refractivity: 99.4687 cm^3
• Polarizability: 37.857994 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.78
• LOG S: -3.5
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4