(2S)-1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase ID: 737890
• Molecular Formular: C18H24N8O2
• Molecular Mass: 384.43556
• Monoisotopic Mass: 384.20222205
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)[C@@H](n1nnnc1)C)CC2
• Canonical SMILES: O=C([C@@H](n1cnnn1)C)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C18H24N8O2/c1-12(26-11-21-22-23-26)16(27)24-8-5-18(6-9-24)15-14(19-10-20-15)4-7-25(18)17(28)13-2-3-13/h10-13H,2-9H2,1H3,(H,19,20)/t12-/m0/s1
• InChIKey: NHOLJCGPOWUZRZ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC Traditional name: (2S)-1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(1,2,3,4-tetrazol-1-yl)propan-1-one
• Synonyms: 5-(cyclopropylcarbonyl)-1'-[(2S)-2-(1H-tetrazol-1-yl)propanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349971
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7343779
• LogD (pH = 7.4): -1.2919185
• Log P: -1.2798243
• Molar Refractivity: 113.2327 cm^3
• Polarizability: 37.91993 Å^3
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.51
• LOG S: -2.88
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 3