1-[(3S)-3-ethylmorpholin-4-yl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethan-1-one

• ChemBase ID: 459338
• Molecular Formular: C14H26N2O2S
• Molecular Mass: 286.43344
• Monoisotopic Mass: 286.17149908
• SMILES: N1(C(=O)CSCCN2CCCC2)[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1C(=O)CSCCN1CCCC1
• InChI: InChI=1S/C14H26N2O2S/c1-2-13-11-18-9-7-16(13)14(17)12-19-10-8-15-5-3-4-6-15/h13H,2-12H2,1H3/t13-/m0/s1
• InChIKey: WWITVAJREPLFGM-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S)-3-ethylmorpholin-4-yl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethan-1-one
• IUPAC Traditional name: 1-[(3S)-3-ethylmorpholin-4-yl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethanone
• Synonyms: (3S)-3-ethyl-4-{[(2-pyrrolidin-1-ylethyl)thio]acetyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.21485
• LogD (pH = 7.4): -0.56602734
• Log P: 0.91599196
• Molar Refractivity: 80.5201 cm^3
• Polarizability: 31.552174 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.38
• LOG S: -3.32
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6