(2S,4R)-4-(dimethylamino)-1-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 667119
• Molecular Formular: C20H24N2O5
• Molecular Mass: 372.41496
• Monoisotopic Mass: 372.16852188
• SMILES: N1(C(=O)c2c(cc(o2)COc2ccccc2)C)[C@@H](C[C@H](C1)N(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](CN1C(=O)c1oc(cc1C)COc1ccccc1)N(C)C
• InChI: InChI=1S/C20H24N2O5/c1-13-9-16(12-26-15-7-5-4-6-8-15)27-18(13)19(23)22-11-14(21(2)3)10-17(22)20(24)25/h4-9,14,17H,10-12H2,1-3H3,(H,24,25)/t14-,17+/m1/s1
• InChIKey: FXNDYGKELUXTQA-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(dimethylamino)-1-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-4-(dimethylamino)-1-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4R)-4-(dimethylamino)-1-[3-methyl-5-(phenoxymethyl)-2-furoyl]pyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5444224
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7453167
• LogD (pH = 7.4): -0.75309736
• Log P: -0.7429353
• Molar Refractivity: 99.7308 cm^3
• Polarizability: 38.149982 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.14
• LOG S: -3.35
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 6