9-[(2S,3R)-2-amino-3-hydroxybutanoyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 671402
• Molecular Formular: C19H29N5O3
• Molecular Mass: 375.46526
• Monoisotopic Mass: 375.22703981
• SMILES: C(=O)([C@H]([C@H](O)C)N)N1CCC2(CN(C(=O)CC2)Cc2ncc(nc2)C)CC1
• Canonical SMILES: C[C@H]([C@@H](C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1cnc(cn1)C)N)O
• InChI: InChI=1S/C19H29N5O3/c1-13-9-22-15(10-21-13)11-24-12-19(4-3-16(24)26)5-7-23(8-6-19)18(27)17(20)14(2)25/h9-10,14,17,25H,3-8,11-12,20H2,1-2H3/t14-,17+/m1/s1
• InChIKey: GUAAXIJIJOZGLV-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2S,3R)-2-amino-3-hydroxybutanoyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(2S,3R)-2-amino-3-hydroxybutanoyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[(5-methylpyrazin-2-yl)methyl]-9-L-threonyl-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -0.84
• LOG S: -2.53
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 2

JChem

• Molar Refractivity: 99.6056 cm^3
• Polarizability: 39.224087 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.705649
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.504899
• LogD (pH = 7.4): -2.81143
• Log P: -2.1821232