N-[(3S,5S)-5-{[2-(1H-imidazol-1-yl)ethyl]carbamoyl}-1-methylpyrrolidin-3-yl]morpholine-4-carboxamide

• ChemBase ID: 418294
• Molecular Formular: C16H26N6O3
• Molecular Mass: 350.41604
• Monoisotopic Mass: 350.20663872
• SMILES: C(=O)(N1CCOCC1)N[C@H]1C[C@H](N(C1)C)C(=O)NCCn1cncc1
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)NCCn1cncc1)NC(=O)N1CCOCC1
• InChI: InChI=1S/C16H26N6O3/c1-20-11-13(19-16(24)22-6-8-25-9-7-22)10-14(20)15(23)18-3-5-21-4-2-17-12-21/h2,4,12-14H,3,5-11H2,1H3,(H,18,23)(H,19,24)/t13-,14-/m0/s1
• InChIKey: HFWMONQMSRMMBX-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-{[2-(1H-imidazol-1-yl)ethyl]carbamoyl}-1-methylpyrrolidin-3-yl]morpholine-4-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-{[2-(imidazol-1-yl)ethyl]carbamoyl}-1-methylpyrrolidin-3-yl]morpholine-4-carboxamide
• Synonyms: N-[(3S,5S)-5-({[2-(1H-imidazol-1-yl)ethyl]amino}carbonyl)-1-methylpyrrolidin-3-yl]morpholine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.751581
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5955448
• LogD (pH = 7.4): -2.0623374
• Log P: -1.9308598
• Molar Refractivity: 91.9822 cm^3
• Polarizability: 35.472885 Å^3
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.06
• LOG S: -1.31
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 5