8-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 692909
• Molecular Formular: C14H25N3O3S
• Molecular Mass: 315.4316
• Monoisotopic Mass: 315.16166268
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@@H](N)CCSC)CC2)CC
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC2(CC1)OC(=O)N(C2)CC)N
• InChI: InChI=1S/C14H25N3O3S/c1-3-16-10-14(20-13(16)19)5-7-17(8-6-14)12(18)11(15)4-9-21-2/h11H,3-10,15H2,1-2H3/t11-/m0/s1
• InChIKey: CZCUFXXGYNDNEI-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-ethyl-8-L-methionyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 1.16
• LOG S: -2.49

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9707098
• LogD (pH = 7.4): -1.3499037
• Log P: -0.3048301
• Molar Refractivity: 83.2167 cm^3
• Polarizability: 32.793343 Å^3
• Polar Surface Area: 75.87 Å^2