9-(1-benzylpyrrolidine-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 385516
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: C(=O)(N1CCC2(C(=O)NCCN2)CC1)C1N(Cc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1Cc1ccccc1)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C20H28N4O2/c25-18(17-7-4-12-24(17)15-16-5-2-1-3-6-16)23-13-8-20(9-14-23)19(26)21-10-11-22-20/h1-3,5-6,17,22H,4,7-15H2,(H,21,26)
• InChIKey: HBYXWNALNKCSFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(1-benzylpyrrolidine-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-(1-benzylpyrrolidine-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-(1-benzylprolyl)-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.193581
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.065414
• LogD (pH = 7.4): -0.8100476
• Log P: 0.24588633
• Molar Refractivity: 100.6179 cm^3
• Polarizability: 39.39159 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.06
• LOG S: -3.16
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 3