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

• ChemBase ID: 335735
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc3nn[nH]c3cc1)CC2)CC(O)C
• Canonical SMILES: CC(CN1CC2(CCN(CC2)C(=O)c2ccc3c(c2)nn[nH]3)CCC1=O)O
• InChI: InChI=1S/C19H25N5O3/c1-13(25)11-24-12-19(5-4-17(24)26)6-8-23(9-7-19)18(27)14-2-3-15-16(10-14)21-22-20-15/h2-3,10,13,25H,4-9,11-12H2,1H3,(H,20,21,22)
• InChIKey: JYSLNCFJLRMLNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.20723
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.20945899
• LogD (pH = 7.4): 0.14903276
• Log P: 0.21029095
• Molar Refractivity: 100.8031 cm^3
• Polarizability: 39.092907 Å^3
• Polar Surface Area: 102.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.08
• LOG S: -3.15
• Polar Surface Area: 102.42 Å^2
• Rotatable Bonds: 3