(2S,4R)-4-cycloheptaneamido-N-ethyl-1-(1H-imidazol-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 689101
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)C2CCCCCC2)C1)Cc1nc[nH]c1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1c[nH]cn1)NC(=O)C1CCCCCC1
• InChI: InChI=1S/C19H31N5O2/c1-2-21-19(26)17-9-15(11-24(17)12-16-10-20-13-22-16)23-18(25)14-7-5-3-4-6-8-14/h10,13-15,17H,2-9,11-12H2,1H3,(H,20,22)(H,21,26)(H,23,25)/t15-,17+/m1/s1
• InChIKey: IVJWJAYHGKHEJD-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-cycloheptaneamido-N-ethyl-1-(1H-imidazol-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-cycloheptaneamido-N-ethyl-1-(1H-imidazol-4-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[(cycloheptylcarbonyl)amino]-N-ethyl-1-(1H-imidazol-4-ylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.905852
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.13128257
• LogD (pH = 7.4): 0.8370987
• Log P: 0.86926097
• Molar Refractivity: 100.0941 cm^3
• Polarizability: 39.102894 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.11
• LOG S: -3.24
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6