2,3-dichloro-N-[(3R,5S)-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]benzamide

• ChemBase ID: 824839
• Molecular Formular: C16H19Cl2N3O3
• Molecular Mass: 372.24636
• Monoisotopic Mass: 371.08034684
• SMILES: c1(C(=O)N[C@@H]2C[C@@H](C(=O)N3CCOCC3)NC2)c(c(Cl)ccc1)Cl
• Canonical SMILES: O=C([C@H]1NC[C@@H](C1)NC(=O)c1cccc(c1Cl)Cl)N1CCOCC1
• InChI: InChI=1S/C16H19Cl2N3O3/c17-12-3-1-2-11(14(12)18)15(22)20-10-8-13(19-9-10)16(23)21-4-6-24-7-5-21/h1-3,10,13,19H,4-9H2,(H,20,22)/t10-,13+/m1/s1
• InChIKey: FGNXRHVRYNMIMV-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-N-[(3R,5S)-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]benzamide
• IUPAC Traditional name: 2,3-dichloro-N-[(3R,5S)-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]benzamide
• Synonyms: 2,3-dichloro-N-[(3R,5S)-5-(morpholin-4-ylcarbonyl)pyrrolidin-3-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.383908
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0874891
• LogD (pH = 7.4): -0.6171272
• Log P: 0.95129865
• Molar Refractivity: 91.4537 cm^3
• Polarizability: 35.612064 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.07
• LOG S: -2.83
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3