9-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]-2-benzyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 425232
• Molecular Formular: C21H31N3O2S
• Molecular Mass: 389.55474
• Monoisotopic Mass: 389.21369825
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@@H](N)CCSC)CC2)Cc1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccc1)N
• InChI: InChI=1S/C21H31N3O2S/c1-27-14-8-18(22)20(26)23-12-10-21(11-13-23)9-7-19(25)24(16-21)15-17-5-3-2-4-6-17/h2-6,18H,7-16,22H2,1H3/t18-/m0/s1
• InChIKey: KDZOTLZOPGGSKM-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]-2-benzyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]-2-benzyl-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-benzyl-9-L-methionyl-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3437371
• LogD (pH = 7.4): 0.27706885
• Log P: 1.3221431
• Molar Refractivity: 110.9763 cm^3
• Polarizability: 43.494858 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: 2.23
• LOG S: -3.94
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 6