3-(4-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}-1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 661078
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: c1(cn(nc1)CCC(=O)O)CN1CCC2(CC1)CCOCC2
• Canonical SMILES: OC(=O)CCn1ncc(c1)CN1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C16H25N3O3/c20-15(21)1-6-19-13-14(11-17-19)12-18-7-2-16(3-8-18)4-9-22-10-5-16/h11,13H,1-10,12H2,(H,20,21)
• InChIKey: UQIXAYXORCUEOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}pyrazol-1-yl)propanoic acid
• Synonyms: 3-[4-(3-oxa-9-azaspiro[5.5]undec-9-ylmethyl)-1H-pyrazol-1-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7062678
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0613637
• LogD (pH = 7.4): -2.0793624
• Log P: -2.0581067
• Molar Refractivity: 95.0031 cm^3
• Polarizability: 32.370625 Å^3
• Polar Surface Area: 67.59 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: 0.09
• LOG S: -3.59
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5