6-{2-[3-(1H-imidazol-1-yl)propyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-2-carboxylic acid

• ChemBase ID: 855597
• Molecular Formular: C21H27N5O3
• Molecular Mass: 397.47078
• Monoisotopic Mass: 397.21138975
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)CCCn3cncc3)CC2)cccc1C(=O)O
• Canonical SMILES: OC(=O)c1cccc(n1)N1CCC2(CC1)CCC(=O)N(C2)CCCn1ccnc1
• InChI: InChI=1S/C21H27N5O3/c27-19-5-6-21(15-26(19)11-2-10-24-14-9-22-16-24)7-12-25(13-8-21)18-4-1-3-17(23-18)20(28)29/h1,3-4,9,14,16H,2,5-8,10-13,15H2,(H,28,29)
• InChIKey: YFTMIDGRSMSNPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[3-(1H-imidazol-1-yl)propyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-{2-[3-(imidazol-1-yl)propyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-2-carboxylic acid
• Synonyms: 6-{2-[3-(1H-imidazol-1-yl)propyl]-3-oxo-2,9-diazaspiro[5.5]undec-9-yl}pyridine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.729123
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.75268716
• LogD (pH = 7.4): -0.25804073
• Log P: -0.109759904
• Molar Refractivity: 109.4954 cm^3
• Polarizability: 41.198723 Å^3
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.51
• LOG S: -2.53
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 6