4-[(2S)-1-(3,5-dichloro-4-methylbenzoyl)pyrrolidine-2-carbonyl]morpholine

• ChemBase ID: 561957
• Molecular Formular: C17H20Cl2N2O3
• Molecular Mass: 371.2583
• Monoisotopic Mass: 370.08509787
• SMILES: N1(C(=O)c2cc(c(c(c2)Cl)C)Cl)[C@H](C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1cc(Cl)c(c(c1)Cl)C)N1CCOCC1
• InChI: InChI=1S/C17H20Cl2N2O3/c1-11-13(18)9-12(10-14(11)19)16(22)21-4-2-3-15(21)17(23)20-5-7-24-8-6-20/h9-10,15H,2-8H2,1H3/t15-/m0/s1
• InChIKey: JCVFREILPAUJIV-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S)-1-(3,5-dichloro-4-methylbenzoyl)pyrrolidine-2-carbonyl]morpholine
• IUPAC Traditional name: 4-[(2S)-1-(3,5-dichloro-4-methylbenzoyl)pyrrolidine-2-carbonyl]morpholine
• Synonyms: 4-[1-(3,5-dichloro-4-methylbenzoyl)-L-prolyl]morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.973629
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.510395
• LogD (pH = 7.4): 2.510395
• Log P: 2.510395
• Molar Refractivity: 93.6416 cm^3
• Polarizability: 35.793953 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.97
• LOG S: -3.59
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2