2-(1H-1,3-benzodiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 623144
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: N1(C(C(=O)O)CC2(C1)CCNCC2)Cc1nc2c([nH]1)cccc2
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1nc3c([nH]1)cccc3)CCNCC2
• InChI: InChI=1S/C17H22N4O2/c22-16(23)14-9-17(5-7-18-8-6-17)11-21(14)10-15-19-12-3-1-2-4-13(12)20-15/h1-4,14,18H,5-11H2,(H,19,20)(H,22,23)
• InChIKey: NJRHTCOETAVQMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-(1H-benzimidazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6983342
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.538065
• LogD (pH = 7.4): -2.8279314
• Log P: -1.694464
• Molar Refractivity: 86.309 cm^3
• Polarizability: 35.162994 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.45
• LOG S: -4.8
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 3