methyl (2R)-2-{[(2S,4S)-4-cyclohexaneamido-1-methylpyrrolidin-2-yl]formamido}propanoate

• ChemBase ID: 339405
• Molecular Formular: C17H29N3O4
• Molecular Mass: 339.42986
• Monoisotopic Mass: 339.21580642
• SMILES: N1([C@H](C(=O)N[C@@H](C(=O)OC)C)C[C@H](NC(=O)C2CCCCC2)C1)C
• Canonical SMILES: COC(=O)[C@H](NC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)C1CCCCC1)C
• InChI: InChI=1S/C17H29N3O4/c1-11(17(23)24-3)18-16(22)14-9-13(10-20(14)2)19-15(21)12-7-5-4-6-8-12/h11-14H,4-10H2,1-3H3,(H,18,22)(H,19,21)/t11-,13+,14+/m1/s1
• InChIKey: RADMQGWWZQNCLM-XBFCOCLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-{[(2S,4S)-4-cyclohexaneamido-1-methylpyrrolidin-2-yl]formamido}propanoate
• IUPAC Traditional name: methyl (2R)-2-{[(2S,4S)-4-cyclohexaneamido-1-methylpyrrolidin-2-yl]formamido}propanoate
• Synonyms: methyl (2R)-2-[({(2S,4S)-4-[(cyclohexylcarbonyl)amino]-1-methylpyrrolidin-2-yl}carbonyl)amino]propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.377058
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.46914497
• LogD (pH = 7.4): 0.52129745
• Log P: 0.573051
• Molar Refractivity: 89.0469 cm^3
• Polarizability: 35.339603 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.31
• LOG S: -3.25
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6