2-amino-8-(3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 631670
• Molecular Formular: C17H25N7O2
• Molecular Mass: 359.4261
• Monoisotopic Mass: 359.20697308
• SMILES: N1C(=NC2(C1=O)CCN(C(=O)CCc1nn3c(c1)CNCCC3)CC2)N
• Canonical SMILES: NC1=NC2(C(=O)N1)CCN(CC2)C(=O)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H25N7O2/c18-16-20-15(26)17(21-16)4-8-23(9-5-17)14(25)3-2-12-10-13-11-19-6-1-7-24(13)22-12/h10,19H,1-9,11H2,(H3,18,20,21,26)
• InChIKey: UPRWTMCGRDDNBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-8-(3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 2-amino-8-(3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 2-amino-8-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101749
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.1209493
• LogD (pH = 7.4): -3.230283
• Log P: -1.9510754
• Molar Refractivity: 106.8118 cm^3
• Polarizability: 36.51859 Å^3
• Polar Surface Area: 117.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.28
• LOG S: -2.04
• Polar Surface Area: 117.64 Å^2
• Rotatable Bonds: 3