2-amino-8-[2-(pyrrolidin-3-yl)benzoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 333669
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: N1C(=NC2(C1=O)CCN(C(=O)c1c(C3CNCC3)cccc1)CC2)N
• Canonical SMILES: NC1=NC2(C(=O)N1)CCN(CC2)C(=O)c1ccccc1C1CNCC1
• InChI: InChI=1S/C18H23N5O2/c19-17-21-16(25)18(22-17)6-9-23(10-7-18)15(24)14-4-2-1-3-13(14)12-5-8-20-11-12/h1-4,12,20H,5-11H2,(H3,19,21,22,25)
• InChIKey: SYWJQTFAMYCCQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-8-[2-(pyrrolidin-3-yl)benzoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 2-amino-8-[2-(pyrrolidin-3-yl)benzoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 2-amino-8-[2-(3-pyrrolidinyl)benzoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.102842
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.7517502
• LogD (pH = 7.4): -3.1793678
• Log P: -0.30592024
• Molar Refractivity: 94.4009 cm^3
• Polarizability: 35.772396 Å^3
• Polar Surface Area: 99.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.82
• LOG S: -2.3
• Polar Surface Area: 99.82 Å^2
• Rotatable Bonds: 2