8-[2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 394916
• Molecular Formular: C17H25N9O2
• Molecular Mass: 387.4395
• Monoisotopic Mass: 387.21312109
• SMILES: n1(c(nnn1)N)CC(=O)N1CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1)Cn1nnnc1N
• InChI: InChI=1S/C17H25N9O2/c18-16-21-22-23-26(16)9-15(28)24-6-1-4-17(10-24)5-2-14(27)25(11-17)7-3-13-8-19-12-20-13/h8,12H,1-7,9-11H2,(H,19,20)(H2,18,21,23)
• InChIKey: GDXZMVNOYVRBIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-[2-(5-amino-1,2,3,4-tetrazol-1-yl)acetyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(5-amino-1H-tetrazol-1-yl)acetyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101789
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.4976542
• LogD (pH = 7.4): -1.7606387
• Log P: -1.708633
• Molar Refractivity: 114.1612 cm^3
• Polarizability: 37.963505 Å^3
• Polar Surface Area: 138.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.51
• LOG S: -2.04
• Polar Surface Area: 138.92 Å^2
• Rotatable Bonds: 5