N-[(3R,5S)-5-(ethylcarbamoyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide

• ChemBase ID: 474755
• Molecular Formular: C17H20N4O4
• Molecular Mass: 344.3651
• Monoisotopic Mass: 344.14845514
• SMILES: N1(C(=O)c2occc2)[C@H](C(=O)NCC)C[C@@H](NC(=O)c2c[nH]cc2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccco1)NC(=O)c1cc[nH]c1
• InChI: InChI=1S/C17H20N4O4/c1-2-19-16(23)13-8-12(20-15(22)11-5-6-18-9-11)10-21(13)17(24)14-4-3-7-25-14/h3-7,9,12-13,18H,2,8,10H2,1H3,(H,19,23)(H,20,22)/t12-,13+/m1/s1
• InChIKey: CKTOSNRCOSOQBP-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide
• Synonyms: (4R)-N-ethyl-1-(2-furoyl)-4-[(1H-pyrrol-3-ylcarbonyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.687828
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.300911
• LogD (pH = 7.4): -0.30091113
• Log P: -0.3009109
• Molar Refractivity: 90.0076 cm^3
• Polarizability: 33.650433 Å^3
• Polar Surface Area: 107.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.19
• LOG S: -2.0
• Polar Surface Area: 107.44 Å^2
• Rotatable Bonds: 5