(3R,4R)-N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carboxamide

• ChemBase ID: 507899
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1([C@@H]2[C@@H](C(=O)NCc3cc4c(OCCC4)cc3)CN(C2)C)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)NCc1ccc2c(c1)CCCO2)C)C
• InChI: InChI=1S/C22H30N4O2/c1-4-20-24-14(2)21(25-20)17-12-26(3)13-18(17)22(27)23-11-15-7-8-19-16(10-15)6-5-9-28-19/h7-8,10,17-18H,4-6,9,11-13H2,1-3H3,(H,23,27)(H,24,25)/t17-,18-/m0/s1
• InChIKey: QMGZIVPZJIFOIW-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carboxamide
• IUPAC Traditional name: (3R,4R)-N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-1-methylpyrrolidine-3-carboxamide
• Synonyms: (3R*,4R*)-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.610609
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4298437
• LogD (pH = 7.4): -0.058052983
• Log P: 1.5835392
• Molar Refractivity: 110.4335 cm^3
• Polarizability: 42.39378 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: 1.48
• LOG S: -3.25
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5