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

• ChemBase ID: 392962
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: C1([C@@](C(=O)NCc2nc3c(o2)cccc3)(CC[C@H]1C(=O)N(C)C)C)(C)C
• Canonical SMILES: CN(C(=O)[C@@H]1CC[C@](C1(C)C)(C)C(=O)NCc1nc2c(o1)cccc2)C
• InChI: InChI=1S/C20H27N3O3/c1-19(2)13(17(24)23(4)5)10-11-20(19,3)18(25)21-12-16-22-14-8-6-7-9-15(14)26-16/h6-9,13H,10-12H2,1-5H3,(H,21,25)/t13-,20+/m0/s1
• InChIKey: UYPKQPAHLGNRRV-RNODOKPDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.10213
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0128133
• LogD (pH = 7.4): 2.0128143
• Log P: 2.012815
• Molar Refractivity: 97.9487 cm^3
• Polarizability: 39.450745 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -3.51
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4