N-[(3R,4S)-1-(1H-imidazol-2-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase ID: 696223
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C2CCOCC2)C1)C(C)C)Cc1ncc[nH]1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)C1CCOCC1)Cc1ncc[nH]1)C
• InChI: InChI=1S/C17H28N4O2/c1-12(2)14-9-21(11-16-18-5-6-19-16)10-15(14)20-17(22)13-3-7-23-8-4-13/h5-6,12-15H,3-4,7-11H2,1-2H3,(H,18,19)(H,20,22)/t14-,15+/m1/s1
• InChIKey: BZTSDOCYLFPRAV-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(1H-imidazol-2-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-(1H-imidazol-2-ylmethyl)-4-isopropylpyrrolidin-3-yl]oxane-4-carboxamide
• Synonyms: N-[(3R*,4S*)-1-(1H-imidazol-2-ylmethyl)-4-isopropyl-3-pyrrolidinyl]tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.617995
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8920663
• LogD (pH = 7.4): 0.3281762
• Log P: 0.47132078
• Molar Refractivity: 89.1594 cm^3
• Polarizability: 34.8993 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.41
• LOG S: -1.89
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5