N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 700768
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: n1c2c([nH]c1CCCNC(=O)C1NCC3(C1)CCNCC3)ccc(c2C)C
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCCCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C21H31N5O/c1-14-5-6-16-19(15(14)2)26-18(25-16)4-3-9-23-20(27)17-12-21(13-24-17)7-10-22-11-8-21/h5-6,17,22,24H,3-4,7-13H2,1-2H3,(H,23,27)(H,25,26)
• InChIKey: BEPZBSSRHJTEIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC Traditional name: N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• Synonyms: N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.612812
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -5.545704
• LogD (pH = 7.4): -3.6145964
• Log P: 1.5590359
• Molar Refractivity: 107.27 cm^3
• Polarizability: 43.088734 Å^3
• Polar Surface Area: 81.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.39
• LOG S: -3.08
• Polar Surface Area: 81.84 Å^2
• Rotatable Bonds: 5