8-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 611754
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1nc3c([nH]1)c(c(cc3)C)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1nc2c([nH]1)c(C)c(cc2)C)C
• InChI: InChI=1S/C20H26N4O3/c1-12-4-5-15-18(13(12)2)22-16(21-15)11-24-8-6-20(7-9-24)14(19(26)27)10-17(25)23(20)3/h4-5,14H,6-11H2,1-3H3,(H,21,22)(H,26,27)
• InChIKey: RYEBXRVXFROGEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6345704
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.403131
• LogD (pH = 7.4): -1.7339846
• Log P: -1.409071
• Molar Refractivity: 101.5137 cm^3
• Polarizability: 40.21435 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.2
• LOG S: -3.78
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 3