2-(1H-1,2,3-benzotriazole-5-carbonyl)-7-(3-methoxypropyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 502529
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: C12(C(=O)N(CCCOC)CCC2)CN(C(=O)c2cc3nn[nH]c3cc2)CC1
• Canonical SMILES: COCCCN1CCCC2(C1=O)CCN(C2)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C19H25N5O3/c1-27-11-3-9-23-8-2-6-19(18(23)26)7-10-24(13-19)17(25)14-4-5-15-16(12-14)21-22-20-15/h4-5,12H,2-3,6-11,13H2,1H3,(H,20,21,22)
• InChIKey: AMEPXDDLQCEAGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,3-benzotriazole-5-carbonyl)-7-(3-methoxypropyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-(1H-1,2,3-benzotriazole-5-carbonyl)-7-(3-methoxypropyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-7-(3-methoxypropyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.206784
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.56333464
• LogD (pH = 7.4): 0.5028513
• Log P: 0.56416786
• Molar Refractivity: 101.4517 cm^3
• Polarizability: 39.16403 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: 0.29
• LOG S: -3.47
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 5