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

• ChemBase ID: 358747
• Molecular Formular: C20H32N4O2
• Molecular Mass: 360.49368
• Monoisotopic Mass: 360.25252628
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2n(ccc2)C)C1)C1CCCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1CCCC1)NC(=O)c1cccn1C)CC
• InChI: InChI=1S/C20H32N4O2/c1-4-23(5-2)20(26)18-13-15(14-24(18)16-9-6-7-10-16)21-19(25)17-11-8-12-22(17)3/h8,11-12,15-16,18H,4-7,9-10,13-14H2,1-3H3,(H,21,25)/t15-,18+/m1/s1
• InChIKey: NVHRNQJOOWZVLC-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.840742
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.737355
• LogD (pH = 7.4): 1.013322
• Log P: 1.6366367
• Molar Refractivity: 103.5077 cm^3
• Polarizability: 39.69634 Å^3
• Polar Surface Area: 57.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.04
• LOG S: -3.57
• Polar Surface Area: 57.58 Å^2
• Rotatable Bonds: 6