2-[(5-methylpyrazin-2-yl)methyl]-9-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 847003
• Molecular Formular: C18H24N8O2
• Molecular Mass: 384.43556
• Monoisotopic Mass: 384.20222205
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cn1nnnc1)CC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCC1=O)CCN(CC2)C(=O)Cn1cnnn1
• InChI: InChI=1S/C18H24N8O2/c1-14-8-20-15(9-19-14)10-25-12-18(3-2-16(25)27)4-6-24(7-5-18)17(28)11-26-13-21-22-23-26/h8-9,13H,2-7,10-12H2,1H3
• InChIKey: BILAFIFIQYXNBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-methylpyrazin-2-yl)methyl]-9-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[(5-methylpyrazin-2-yl)methyl]-9-[2-(1,2,3,4-tetrazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[(5-methylpyrazin-2-yl)methyl]-9-(1H-tetrazol-1-ylacetyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -2.1423972
• LogD (pH = 7.4): -2.142382
• Log P: -2.142382
• Molar Refractivity: 112.765 cm^3
• Polarizability: 38.11561 Å^3
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -1.13
• LOG S: -2.35
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 4