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

• ChemBase ID: 480133
• Molecular Formular: C16H29N3O3S
• Molecular Mass: 343.48476
• Monoisotopic Mass: 343.1929628
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@@H](N)CCSC)CC2)CCO
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCO)N
• InChI: InChI=1S/C16H29N3O3S/c1-23-11-3-13(17)15(22)18-7-5-16(6-8-18)4-2-14(21)19(12-16)9-10-20/h13,20H,2-12,17H2,1H3/t13-/m0/s1
• InChIKey: OTCIUCDOZLRMAH-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574229
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7583122
• LogD (pH = 7.4): -2.1375062
• Log P: -1.0924321
• Molar Refractivity: 92.656 cm^3
• Polarizability: 36.391685 Å^3
• Polar Surface Area: 86.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.04
• LOG S: -2.98
• Polar Surface Area: 86.87 Å^2
• Rotatable Bonds: 6