N-[(3S,5S)-5-{[(1-hydroxycyclohexyl)methyl]carbamoyl}-1-methylpyrrolidin-3-yl]morpholine-4-carboxamide

• ChemBase ID: 628848
• Molecular Formular: C18H32N4O4
• Molecular Mass: 368.47108
• Monoisotopic Mass: 368.24235552
• SMILES: C(=O)(N1CCOCC1)N[C@H]1C[C@H](N(C1)C)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)NCC1(O)CCCCC1)NC(=O)N1CCOCC1
• InChI: InChI=1S/C18H32N4O4/c1-21-12-14(20-17(24)22-7-9-26-10-8-22)11-15(21)16(23)19-13-18(25)5-3-2-4-6-18/h14-15,25H,2-13H2,1H3,(H,19,23)(H,20,24)/t14-,15-/m0/s1
• InChIKey: OICQCOSIBBJAPN-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-{[(1-hydroxycyclohexyl)methyl]carbamoyl}-1-methylpyrrolidin-3-yl]morpholine-4-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-{[(1-hydroxycyclohexyl)methyl]carbamoyl}-1-methylpyrrolidin-3-yl]morpholine-4-carboxamide
• Synonyms: N-[(3S,5S)-5-({[(1-hydroxycyclohexyl)methyl]amino}carbonyl)-1-methylpyrrolidin-3-yl]morpholine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.290918
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8041548
• LogD (pH = 7.4): -0.8515084
• Log P: -0.80484945
• Molar Refractivity: 97.2378 cm^3
• Polarizability: 38.150112 Å^3
• Polar Surface Area: 94.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.87
• LOG S: -2.45
• Polar Surface Area: 94.14 Å^2
• Rotatable Bonds: 4