1-methyl-9-[1-(phenylamino)cyclopentanecarbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 742507
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)C1(Nc3ccccc3)CCCC1)CC2
• Canonical SMILES: O=C(C1(CCCC1)Nc1ccccc1)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C21H30N4O2/c1-24-16-13-22-18(26)21(24)11-14-25(15-12-21)19(27)20(9-5-6-10-20)23-17-7-3-2-4-8-17/h2-4,7-8,23H,5-6,9-16H2,1H3,(H,22,26)
• InChIKey: IAOWCRCHDISNKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-9-[1-(phenylamino)cyclopentanecarbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 1-methyl-9-[1-(phenylamino)cyclopentanecarbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-[(1-anilinocyclopentyl)carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.190213
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.14897004
• LogD (pH = 7.4): 1.0371379
• Log P: 1.1254109
• Molar Refractivity: 106.7304 cm^3
• Polarizability: 40.850964 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: 3
• H Donor: 2
• Log P: 1.06
• LOG S: -2.81
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 3