8-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 628821
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: C(=O)(N1CCC2(CC(NC2)C(=O)O)CC1)c1cc2c(OCCC2)cc1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)C(=O)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C19H24N2O4/c22-17(14-3-4-16-13(10-14)2-1-9-25-16)21-7-5-19(6-8-21)11-15(18(23)24)20-12-19/h3-4,10,15,20H,1-2,5-9,11-12H2,(H,23,24)
• InChIKey: RVINFYVGXARPHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-(3,4-dihydro-2H-chromen-6-ylcarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4928062
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1747266
• LogD (pH = 7.4): -1.1747762
• Log P: -1.1747047
• Molar Refractivity: 92.7744 cm^3
• Polarizability: 35.74141 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.15
• LOG S: -4.76
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2