N-[(3R,5S)-5-(1,1-dioxo-1λ6-thiomorpholine-4-carbonyl)pyrrolidin-3-yl]-3-phenylpropanamide

• ChemBase ID: 681526
• Molecular Formular: C18H25N3O4S
• Molecular Mass: 379.4738
• Monoisotopic Mass: 379.1565773
• SMILES: S1(=O)(=O)CCN(C(=O)[C@H]2NC[C@@H](C2)NC(=O)CCc2ccccc2)CC1
• Canonical SMILES: O=C(N[C@H]1CN[C@@H](C1)C(=O)N1CCS(=O)(=O)CC1)CCc1ccccc1
• InChI: InChI=1S/C18H25N3O4S/c22-17(7-6-14-4-2-1-3-5-14)20-15-12-16(19-13-15)18(23)21-8-10-26(24,25)11-9-21/h1-5,15-16,19H,6-13H2,(H,20,22)/t15-,16+/m1/s1
• InChIKey: OXQDDHWMQGYBDE-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(1,1-dioxo-1λ^6-thiomorpholine-4-carbonyl)pyrrolidin-3-yl]-3-phenylpropanamide
• IUPAC Traditional name: N-[(3R,5S)-5-(1,1-dioxo-1λ^6-thiomorpholine-4-carbonyl)pyrrolidin-3-yl]-3-phenylpropanamide
• Synonyms: N-{(3R,5S)-5-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]pyrrolidin-3-yl}-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.296242
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.906448
• LogD (pH = 7.4): -2.3321526
• Log P: -0.9531994
• Molar Refractivity: 97.0238 cm^3
• Polarizability: 39.127354 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.28
• LOG S: -3.04
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 5