2-[(3R,4S)-3-cyclopentaneamido-4-(propan-2-yl)pyrrolidin-1-yl]-N-methylpyridine-3-carboxamide

• ChemBase ID: 417110
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1(c2c(C(=O)NC)cccn2)C[C@@H]([C@@H](NC(=O)C2CCCC2)C1)C(C)C
• Canonical SMILES: CNC(=O)c1cccnc1N1C[C@@H]([C@H](C1)C(C)C)NC(=O)C1CCCC1
• InChI: InChI=1S/C20H30N4O2/c1-13(2)16-11-24(18-15(20(26)21-3)9-6-10-22-18)12-17(16)23-19(25)14-7-4-5-8-14/h6,9-10,13-14,16-17H,4-5,7-8,11-12H2,1-3H3,(H,21,26)(H,23,25)/t16-,17+/m1/s1
• InChIKey: LMTGRHWVZYUKOM-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4S)-3-cyclopentaneamido-4-(propan-2-yl)pyrrolidin-1-yl]-N-methylpyridine-3-carboxamide
• IUPAC Traditional name: 2-[(3R,4S)-3-cyclopentaneamido-4-isopropylpyrrolidin-1-yl]-N-methylpyridine-3-carboxamide
• Synonyms: 2-{(3R*,4S*)-3-[(cyclopentylcarbonyl)amino]-4-isopropyl-1-pyrrolidinyl}-N-methylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.086563
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2407222
• LogD (pH = 7.4): 2.3801715
• Log P: 2.3823006
• Molar Refractivity: 102.7457 cm^3
• Polarizability: 38.943676 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.46
• LOG S: -3.92
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5