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

• ChemBase ID: 855964
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2[nH]ccc2)C1)Cc1c(nccc1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccnc1N)NC(=O)c1ccc[nH]1
• InChI: InChI=1S/C18H24N6O2/c1-2-20-18(26)15-9-13(23-17(25)14-6-4-7-21-14)11-24(15)10-12-5-3-8-22-16(12)19/h3-8,13,15,21H,2,9-11H2,1H3,(H2,19,22)(H,20,26)(H,23,25)/t13-,15+/m1/s1
• InChIKey: IPJYUVUKPOCDBF-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.77661
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.1363757
• LogD (pH = 7.4): -0.27628908
• Log P: -0.24989294
• Molar Refractivity: 100.0221 cm^3
• Polarizability: 37.465477 Å^3
• Polar Surface Area: 116.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.63
• LOG S: -2.57
• Polar Surface Area: 116.14 Å^2
• Rotatable Bonds: 6