8-[(2S)-2-aminohexanoyl]-2-[(4-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 544743
• Molecular Formular: C21H30ClN3O2
• Molecular Mass: 391.9348
• Monoisotopic Mass: 391.2026549
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)[C@@H](N)CCCC)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: CCCC[C@@H](C(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(cc1)Cl)N
• InChI: InChI=1S/C21H30ClN3O2/c1-2-3-4-18(23)20(27)24-11-9-21(10-12-24)13-19(26)25(15-21)14-16-5-7-17(22)8-6-16/h5-8,18H,2-4,9-15,23H2,1H3/t18-/m0/s1
• InChIKey: MBTDUBRXGQINJL-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2S)-2-aminohexanoyl]-2-[(4-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[(2S)-2-aminohexanoyl]-2-[(4-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-(4-chlorobenzyl)-8-L-norleucyl-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43769658
• LogD (pH = 7.4): 1.1748549
• Log P: 2.2418504
• Molar Refractivity: 107.8174 cm^3
• Polarizability: 42.30173 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.14
• LOG S: -4.74
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 6