3-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidine-1-carbonyl]phenol

• ChemBase ID: 735648
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: N1(C(=O)c2cc(O)ccc2)C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: Oc1cccc(c1)C(=O)N1C[C@@H]([C@H](C1)N)c1ccc(o1)C
• InChI: InChI=1S/C16H18N2O3/c1-10-5-6-15(21-10)13-8-18(9-14(13)17)16(20)11-3-2-4-12(19)7-11/h2-7,13-14,19H,8-9,17H2,1H3/t13-,14-/m0/s1
• InChIKey: LYEBUOFAIRCGPD-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidine-1-carbonyl]phenol
• IUPAC Traditional name: 3-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidine-1-carbonyl]phenol
• Synonyms: 3-{[(3R*,4S*)-3-amino-4-(5-methyl-2-furyl)pyrrolidin-1-yl]carbonyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.083979
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7122233
• LogD (pH = 7.4): -0.2333553
• Log P: 0.5494915
• Molar Refractivity: 79.2723 cm^3
• Polarizability: 30.160774 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.73
• LOG S: -1.33
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 2