1-{1'-[(2S)-2-amino-2-phenylacetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one

• ChemBase ID: 707488
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)[C@H](c1ccccc1)N)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)[C@H](c1ccccc1)N)nc[nH]2
• InChI: InChI=1S/C21H27N5O2/c1-2-17(27)26-11-8-16-19(24-14-23-16)21(26)9-12-25(13-10-21)20(28)18(22)15-6-4-3-5-7-15/h3-7,14,18H,2,8-13,22H2,1H3,(H,23,24)/t18-/m0/s1
• InChIKey: YNTHUNKMLRRSHY-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1'-[(2S)-2-amino-2-phenylacetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• IUPAC Traditional name: 1-{1'-[(2S)-2-amino-2-phenylacetyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• Synonyms: (1S)-2-oxo-1-phenyl-2-(5-propionyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349983
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5948756
• LogD (pH = 7.4): -0.47877812
• Log P: 0.030409975
• Molar Refractivity: 106.7086 cm^3
• Polarizability: 41.316216 Å^3
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.12
• LOG S: -2.94
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 3