N-[(3R,4S)-4-cyclopropyl-1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase ID: 524087
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: c1(n(c(nc1)C)C)CN1C[C@@H]([C@@H](NC(=O)C2CCOCC2)C1)C1CC1
• Canonical SMILES: O=C(C1CCOCC1)N[C@H]1CN(C[C@@H]1C1CC1)Cc1cnc(n1C)C
• InChI: InChI=1S/C19H30N4O2/c1-13-20-9-16(22(13)2)10-23-11-17(14-3-4-14)18(12-23)21-19(24)15-5-7-25-8-6-15/h9,14-15,17-18H,3-8,10-12H2,1-2H3,(H,21,24)/t17-,18+/m1/s1
• InChIKey: VQGCDMIOPNWJDB-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-[(2,3-dimethylimidazol-4-yl)methyl]pyrrolidin-3-yl]oxane-4-carboxamide
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-3-pyrrolidinyl}tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.578343
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3539984
• LogD (pH = 7.4): -0.45766893
• Log P: 0.20117036
• Molar Refractivity: 97.2451 cm^3
• Polarizability: 37.695282 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.69
• LOG S: -2.45
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5