8-(1H-1,3-benzodiazole-5-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 469151
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: N1(C(=O)c2cc3nc[nH]c3cc2)CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)c2ccc3c(c2)nc[nH]3)CCC1=O
• InChI: InChI=1S/C20H26N4O3/c1-27-10-9-23-12-20(7-5-18(23)25)6-2-8-24(13-20)19(26)15-3-4-16-17(11-15)22-14-21-16/h3-4,11,14H,2,5-10,12-13H2,1H3,(H,21,22)
• InChIKey: IRDJOFWALCNCFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1H-1,3-benzodiazole-5-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(1H-1,3-benzodiazole-5-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(1H-benzimidazol-5-ylcarbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.748789
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4560343
• LogD (pH = 7.4): 0.5495782
• Log P: 0.55097175
• Molar Refractivity: 101.8919 cm^3
• Polarizability: 40.02377 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.06
• LOG S: -3.16
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4