9-(1H-1,2,3-benzotriazole-5-carbonyl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 516098
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CCC3(CN(C(=O)CC3)CCCOC)CC1)c2
• Canonical SMILES: COCCCN1CC2(CCN(CC2)C(=O)c2ccc3c(c2)nn[nH]3)CCC1=O
• InChI: InChI=1S/C20H27N5O3/c1-28-12-2-9-25-14-20(6-5-18(25)26)7-10-24(11-8-20)19(27)15-3-4-16-17(13-15)22-23-21-16/h3-4,13H,2,5-12,14H2,1H3,(H,21,22,23)
• InChIKey: RGECDBUZMPSMQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(1H-1,2,3-benzotriazole-5-carbonyl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(1H-1,2,3-benzotriazole-5-carbonyl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.20723
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4959702
• LogD (pH = 7.4): 0.43554398
• Log P: 0.49680218
• Molar Refractivity: 106.0009 cm^3
• Polarizability: 41.001244 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.42
• LOG S: -2.37
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 5