N-[(3S,4R)-1-(1H-imidazol-2-ylmethyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase ID: 779926
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: N1(C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C)Cc1ncc[nH]1
• Canonical SMILES: O=C(C1CC1)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)Cc1ncc[nH]1
• InChI: InChI=1S/C19H24N4O/c1-13-2-4-14(5-3-13)16-10-23(12-18-20-8-9-21-18)11-17(16)22-19(24)15-6-7-15/h2-5,8-9,15-17H,6-7,10-12H2,1H3,(H,20,21)(H,22,24)/t16-,17+/m0/s1
• InChIKey: MBXABBAEWUFSIP-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(1H-imidazol-2-ylmethyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC Traditional name: N-[(3S,4R)-1-(1H-imidazol-2-ylmethyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• Synonyms: N-[(3S*,4R*)-1-(1H-imidazol-2-ylmethyl)-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.617972
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4260875
• LogD (pH = 7.4): 1.6152252
• Log P: 1.7457488
• Molar Refractivity: 93.7945 cm^3
• Polarizability: 36.34973 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.75
• LOG S: -3.06
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5