(2S,4R)-1-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-N,N-diethyl-4-propanamidopyrrolidine-2-carboxamide

• ChemBase ID: 726610
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: N1(C(=O)c2n(C3CC3)ccc2)[C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)CC
• Canonical SMILES: CCC(=O)N[C@@H]1C[C@H](N(C1)C(=O)c1cccn1C1CC1)C(=O)N(CC)CC
• InChI: InChI=1S/C20H30N4O3/c1-4-18(25)21-14-12-17(19(26)22(5-2)6-3)24(13-14)20(27)16-8-7-11-23(16)15-9-10-15/h7-8,11,14-15,17H,4-6,9-10,12-13H2,1-3H3,(H,21,25)/t14-,17+/m1/s1
• InChIKey: UEFDBNMZXKTIBP-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-N,N-diethyl-4-propanamidopyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-(1-cyclopropylpyrrole-2-carbonyl)-N,N-diethyl-4-propanamidopyrrolidine-2-carboxamide
• Synonyms: (4R)-1-[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]-N,N-diethyl-4-(propionylamino)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.618877
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6749295
• LogD (pH = 7.4): 0.6749296
• Log P: 0.6749296
• Molar Refractivity: 103.2038 cm^3
• Polarizability: 39.407173 Å^3
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -1.35
• LOG S: -2.09
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 7