(2S,4S)-4-cyclopentaneamido-N,N-diethyl-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 546383
• Molecular Formular: C21H33N3O3
• Molecular Mass: 375.50502
• Monoisotopic Mass: 375.25219193
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)C2CCCC2)C1)Cc1oc(cc1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1ccc(o1)C)NC(=O)C1CCCC1)CC
• InChI: InChI=1S/C21H33N3O3/c1-4-23(5-2)21(26)19-12-17(22-20(25)16-8-6-7-9-16)13-24(19)14-18-11-10-15(3)27-18/h10-11,16-17,19H,4-9,12-14H2,1-3H3,(H,22,25)/t17-,19-/m0/s1
• InChIKey: SHTCFQSCWDSXBT-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-cyclopentaneamido-N,N-diethyl-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-cyclopentaneamido-N,N-diethyl-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-[(cyclopentylcarbonyl)amino]-N,N-diethyl-1-[(5-methyl-2-furyl)methyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.443417
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60964763
• LogD (pH = 7.4): 1.7741863
• Log P: 1.8574138
• Molar Refractivity: 105.6454 cm^3
• Polarizability: 40.914486 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.82
• LOG S: -3.49
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 7