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

• ChemBase ID: 695077
• Molecular Formular: C21H32N4O2S
• Molecular Mass: 404.56938
• Monoisotopic Mass: 404.22459728
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@@H](N)CCSC)CC2)CCc1cnccc1
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1)N
• InChI: InChI=1S/C21H32N4O2S/c1-28-14-6-18(22)20(27)24-12-8-21(9-13-24)7-4-19(26)25(16-21)11-5-17-3-2-10-23-15-17/h2-3,10,15,18H,4-9,11-14,16,22H2,1H3/t18-/m0/s1
• InChIKey: IYUHOPDRJDKSAU-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3636289
• LogD (pH = 7.4): -0.6532477
• Log P: 0.39313182
• Molar Refractivity: 113.5744 cm^3
• Polarizability: 44.441032 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.28
• LOG S: -1.94
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 7