(1R,3S)-N1-(1H-imidazol-2-ylmethyl)-N1,1,2,N2,3-pentamethylcyclopentane-1,3-dicarboxamide

• ChemBase ID: 484393
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: [C@]1(C([C@@H](C(=O)NC)CC1)(C)C)(C(=O)N(Cc1ncc[nH]1)C)C
• Canonical SMILES: CNC(=O)[C@H]1CC[C@@](C1(C)C)(C)C(=O)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C16H26N4O2/c1-15(2)11(13(21)17-4)6-7-16(15,3)14(22)20(5)10-12-18-8-9-19-12/h8-9,11H,6-7,10H2,1-5H3,(H,17,21)(H,18,19)/t11-,16+/m1/s1
• InChIKey: UJASHWMXJBZTIW-BZNIZROVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-N1-(1H-imidazol-2-ylmethyl)-N1,1,2,N2,3-pentamethylcyclopentane-1,3-dicarboxamide
• IUPAC Traditional name: (1R,3S)-N1-(1H-imidazol-2-ylmethyl)-N1,1,2,N2,3-pentamethylcyclopentane-1,3-dicarboxamide
• Synonyms: (1R*,3S*)-N~1~-(1H-imidazol-2-ylmethyl)-N~1~,N~3~,1,2,2-pentamethylcyclopentane-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.607055
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.082661286
• LogD (pH = 7.4): 0.5230035
• Log P: 0.5477254
• Molar Refractivity: 84.2384 cm^3
• Polarizability: 32.785046 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.2
• LOG S: -2.57
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4