methyl (2S,4S)-4-cyclohexaneamido-1-(1-ethylpiperidin-4-yl)pyrrolidine-2-carboxylate

• ChemBase ID: 730302
• Molecular Formular: C20H35N3O3
• Molecular Mass: 365.5102
• Monoisotopic Mass: 365.267842
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)C2CCCCC2)C1)C1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)OC)NC(=O)C1CCCCC1
• InChI: InChI=1S/C20H35N3O3/c1-3-22-11-9-17(10-12-22)23-14-16(13-18(23)20(25)26-2)21-19(24)15-7-5-4-6-8-15/h15-18H,3-14H2,1-2H3,(H,21,24)/t16-,18-/m0/s1
• InChIKey: JOFVFNYRDQDESJ-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-cyclohexaneamido-1-(1-ethylpiperidin-4-yl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-4-cyclohexaneamido-1-(1-ethylpiperidin-4-yl)pyrrolidine-2-carboxylate
• Synonyms: methyl (4S)-4-[(cyclohexylcarbonyl)amino]-1-(1-ethyl-4-piperidinyl)-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.79226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9390963
• LogD (pH = 7.4): -0.36964098
• Log P: 1.4931841
• Molar Refractivity: 101.9492 cm^3
• Polarizability: 40.41005 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.13
• LOG S: -2.02
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4