(1S,3R)-N1-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide

• ChemBase ID: 514346
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: C1([C@@](C(=O)NCc2nc3c([nH]2)cc(cc3)OC)(CC[C@H]1C(=O)N(C)C)C)(C)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNC(=O)[C@@]1(C)CC[C@H](C1(C)C)C(=O)N(C)C
• InChI: InChI=1S/C21H30N4O3/c1-20(2)14(18(26)25(4)5)9-10-21(20,3)19(27)22-12-17-23-15-8-7-13(28-6)11-16(15)24-17/h7-8,11,14H,9-10,12H2,1-6H3,(H,22,27)(H,23,24)/t14-,21+/m0/s1
• InChIKey: BGNWOHAPTZJSLN-LHSJRXKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-N1-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• IUPAC Traditional name: (1S,3R)-N1-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• Synonyms: (1S*,3R*)-N~1~-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-N~3~,N~3~,1,2,2-pentamethyl-1,3-cyclopentanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.412575
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5788794
• LogD (pH = 7.4): 1.7911507
• Log P: 1.7947823
• Molar Refractivity: 106.6573 cm^3
• Polarizability: 42.784847 Å^3
• Polar Surface Area: 87.32 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: 2.05
• LOG S: -3.77
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5