2-[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 848200
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: N1(C(c2nc3c([nH]2)ccc(c3)C)C(C)C)C(=O)CCC2(C1)CCNCC2
• Canonical SMILES: CC(C(N1CC2(CCNCC2)CCC1=O)c1nc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C21H30N4O/c1-14(2)19(20-23-16-5-4-15(3)12-17(16)24-20)25-13-21(7-6-18(25)26)8-10-22-11-9-21/h4-5,12,14,19,22H,6-11,13H2,1-3H3,(H,23,24)
• InChIKey: KSVQFEFRVCUCHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-methyl-1-(5-methyl-1H-benzimidazol-2-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.665028
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.71211445
• LogD (pH = 7.4): 0.2085198
• Log P: 2.6262622
• Molar Refractivity: 103.2363 cm^3
• Polarizability: 41.64358 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.2
• LOG S: -4.52
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3