N-[(3S,5S)-1-(cyclopentylmethyl)-5-(diethylcarbamoyl)pyrrolidin-3-yl]-2-methyl-1H-pyrrole-3-carboxamide

• ChemBase ID: 693050
• Molecular Formular: C21H34N4O2
• Molecular Mass: 374.52026
• Monoisotopic Mass: 374.26817635
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2c([nH]cc2)C)C1)CC1CCCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1CC1CCCC1)NC(=O)c1cc[nH]c1C)CC
• InChI: InChI=1S/C21H34N4O2/c1-4-24(5-2)21(27)19-12-17(14-25(19)13-16-8-6-7-9-16)23-20(26)18-10-11-22-15(18)3/h10-11,16-17,19,22H,4-9,12-14H2,1-3H3,(H,23,26)/t17-,19-/m0/s1
• InChIKey: GMWJWTPNECQJAJ-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-1-(cyclopentylmethyl)-5-(diethylcarbamoyl)pyrrolidin-3-yl]-2-methyl-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-1-(cyclopentylmethyl)-5-(diethylcarbamoyl)pyrrolidin-3-yl]-2-methyl-1H-pyrrole-3-carboxamide
• Synonyms: (4S)-1-(cyclopentylmethyl)-N,N-diethyl-4-{[(2-methyl-1H-pyrrol-3-yl)carbonyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.040135
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6420199
• LogD (pH = 7.4): 1.1320648
• Log P: 2.0075336
• Molar Refractivity: 108.614 cm^3
• Polarizability: 41.53951 Å^3
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.81
• LOG S: -3.48
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 7