(2S,4R)-1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-N-(2-phenylethyl)-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 597559
• Molecular Formular: C21H24N6O2
• Molecular Mass: 392.45426
• Monoisotopic Mass: 392.19607404
• SMILES: n1(nnnc1)[C@@H]1C[C@H](N(C1)C/C=C/c1occc1)C(=O)NCCc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1C/C=C/c1ccco1)n1cnnn1)NCCc1ccccc1
• InChI: InChI=1S/C21H24N6O2/c28-21(22-11-10-17-6-2-1-3-7-17)20-14-18(27-16-23-24-25-27)15-26(20)12-4-8-19-9-5-13-29-19/h1-9,13,16,18,20H,10-12,14-15H2,(H,22,28)/b8-4+/t18-,20+/m1/s1
• InChIKey: OPEUNTKAFHSRSZ-HDRQVOTFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-N-(2-phenylethyl)-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-N-(2-phenylethyl)-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-[(2E)-3-(2-furyl)-2-propen-1-yl]-N-(2-phenylethyl)-4-(1H-tetrazol-1-yl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.945393
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.88099045
• LogD (pH = 7.4): 1.7923545
• Log P: 1.834001
• Molar Refractivity: 123.3588 cm^3
• Polarizability: 41.710423 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.56
• LOG S: -3.6
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 8