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

• ChemBase ID: 381567
• Molecular Formular: C16H23N9O2
• Molecular Mass: 373.41292
• Monoisotopic Mass: 373.19747102
• SMILES: n1(c(nnn1)N)CC(=O)N1CCC2(c3c([nH]cn3)CCN2C(=O)CC)CC1
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)Cn1nnnc1N)nc[nH]2
• InChI: InChI=1S/C16H23N9O2/c1-2-12(26)24-6-3-11-14(19-10-18-11)16(24)4-7-23(8-5-16)13(27)9-25-15(17)20-21-22-25/h10H,2-9H2,1H3,(H,18,19)(H2,17,20,22)
• InChIKey: GJTMRNGWPHRZKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1'-[2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• IUPAC Traditional name: 1-{1'-[2-(5-amino-1,2,3,4-tetrazol-1-yl)acetyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• Synonyms: 1-[2-oxo-2-(5-propionyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)ethyl]-1H-tetrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349968
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.5270803
• LogD (pH = 7.4): -2.0846193
• Log P: -2.0725248
• Molar Refractivity: 110.1402 cm^3
• Polarizability: 36.134384 Å^3
• Polar Surface Area: 138.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.4
• LOG S: -2.04
• Polar Surface Area: 138.92 Å^2
• Rotatable Bonds: 3