(2S,4R)-N-ethyl-4-(3-methyloxetane-3-amido)-1-(2-phenylethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 426611
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)C2(COC2)C)C1)CCc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1CCc1ccccc1)NC(=O)C1(C)COC1
• InChI: InChI=1S/C20H29N3O3/c1-3-21-18(24)17-11-16(22-19(25)20(2)13-26-14-20)12-23(17)10-9-15-7-5-4-6-8-15/h4-8,16-17H,3,9-14H2,1-2H3,(H,21,24)(H,22,25)/t16-,17+/m1/s1
• InChIKey: CTEUNPVWOKZPJA-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-ethyl-4-(3-methyloxetane-3-amido)-1-(2-phenylethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-ethyl-4-(3-methyloxetane-3-amido)-1-(2-phenylethyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-ethyl-4-{[(3-methyloxetan-3-yl)carbonyl]amino}-1-(2-phenylethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.308983
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.60772485
• LogD (pH = 7.4): 0.84628284
• Log P: 1.0365472
• Molar Refractivity: 100.355 cm^3
• Polarizability: 39.215546 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.22
• LOG S: -3.32
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7