5-{9-oxa-2-azaspiro[5.5]undecan-2-yl}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 549561
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: c12c(nn(c1CCC(C2)N1CC2(CCC1)CCOCC2)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCCC2(C1)CCOCC2)C(=O)O
• InChI: InChI=1S/C20H29N3O3/c1-2-9-23-17-5-4-15(13-16(17)18(21-23)19(24)25)22-10-3-6-20(14-22)7-11-26-12-8-20/h2,15H,1,3-14H2,(H,24,25)
• InChIKey: XNWFMRXTUNCXHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{9-oxa-2-azaspiro[5.5]undecan-2-yl}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-{9-oxa-2-azaspiro[5.5]undecan-2-yl}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 1-allyl-5-(9-oxa-2-azaspiro[5.5]undec-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9130764
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.24674223
• LogD (pH = 7.4): -0.24847765
• Log P: -0.24617828
• Molar Refractivity: 112.4793 cm^3
• Polarizability: 38.585903 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.07
• LOG S: -3.59
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4