4-(2-cyclopentylacetyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 596286
• Molecular Formular: C17H29N3O2
• Molecular Mass: 307.43106
• Monoisotopic Mass: 307.22597718
• SMILES: N1(C(=O)CC2CCCC2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)CC1CCCC1
• InChI: InChI=1S/C17H29N3O2/c1-19-10-11-20(16(22)12-14-4-2-3-5-14)13-17(19)7-6-15(21)18-9-8-17/h14H,2-13H2,1H3,(H,18,21)
• InChIKey: GRVCCOOPGBTWAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-cyclopentylacetyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-(2-cyclopentylacetyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-(cyclopentylacetyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.623192
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.056825
• LogD (pH = 7.4): -0.29224578
• Log P: 0.4140797
• Molar Refractivity: 86.1998 cm^3
• Polarizability: 33.802547 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.95
• LOG S: -2.25
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2