N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-(3-chloro-1,2-oxazol-5-yl)propanamide

• ChemBase ID: 577597
• Molecular Formular: C14H21ClN4O2
• Molecular Mass: 312.79514
• Monoisotopic Mass: 312.13530361
• SMILES: N12[C@@H](C[C@@H](C1)NC(=O)CCc1cc(no1)Cl)CN(CC2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)CCc1onc(c1)Cl
• InChI: InChI=1S/C14H21ClN4O2/c1-18-4-5-19-8-10(6-11(19)9-18)16-14(20)3-2-12-7-13(15)17-21-12/h7,10-11H,2-6,8-9H2,1H3,(H,16,20)/t10-,11-/m0/s1
• InChIKey: XETKVGQGVQFDMW-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-(3-chloro-1,2-oxazol-5-yl)propanamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-3-(3-chloro-1,2-oxazol-5-yl)propanamide
• Synonyms: 3-(3-chloroisoxazol-5-yl)-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.336027
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.775067
• LogD (pH = 7.4): -1.0900049
• Log P: 0.29889017
• Molar Refractivity: 82.3311 cm^3
• Polarizability: 31.388016 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.84
• LOG S: -2.07
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 4