(2S,4R)-N-ethyl-4-(3-methyloxetane-3-amido)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 372961
• Molecular Formular: C18H27N3O3S
• Molecular Mass: 365.49028
• Monoisotopic Mass: 365.17731274
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)C2(COC2)C)C1)Cc1c(ccs1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1sccc1C)NC(=O)C1(C)COC1
• InChI: InChI=1S/C18H27N3O3S/c1-4-19-16(22)14-7-13(20-17(23)18(3)10-24-11-18)8-21(14)9-15-12(2)5-6-25-15/h5-6,13-14H,4,7-11H2,1-3H3,(H,19,22)(H,20,23)/t13-,14+/m1/s1
• InChIKey: WTMBBBWRTAZSDS-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.146784
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.46086943
• LogD (pH = 7.4): 0.9872903
• Log P: 1.1741887
• Molar Refractivity: 97.5311 cm^3
• Polarizability: 37.895645 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.07
• LOG S: -3.12
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6