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

• ChemBase ID: 673550
• Molecular Formular: C18H27N5O3
• Molecular Mass: 361.43868
• Monoisotopic Mass: 361.21138975
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@@H](N)CO)CC2)Cc1ncc(nc1)C
• Canonical SMILES: OC[C@@H](C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1cnc(cn1)C)N
• InChI: InChI=1S/C18H27N5O3/c1-13-8-21-14(9-20-13)10-23-12-18(3-2-16(23)25)4-6-22(7-5-18)17(26)15(19)11-24/h8-9,15,24H,2-7,10-12,19H2,1H3/t15-/m0/s1
• InChIKey: VPUUVOSKESRWJS-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.917704
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.862177
• LogD (pH = 7.4): -3.1735685
• Log P: -2.5986981
• Molar Refractivity: 95.1868 cm^3
• Polarizability: 37.390266 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.18
• LOG S: -2.14
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 4