9-[(2S,3R)-2-amino-3-hydroxybutanoyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 407677
• Molecular Formular: C16H27N3O3
• Molecular Mass: 309.40388
• Monoisotopic Mass: 309.20524174
• SMILES: C(=O)([C@H]([C@H](O)C)N)N1CCC2(CN(C(=O)CC2)CC=C)CC1
• Canonical SMILES: C=CCN1CC2(CCN(CC2)C(=O)[C@H]([C@H](O)C)N)CCC1=O
• InChI: InChI=1S/C16H27N3O3/c1-3-8-19-11-16(5-4-13(19)21)6-9-18(10-7-16)15(22)14(17)12(2)20/h3,12,14,20H,1,4-11,17H2,2H3/t12-,14+/m1/s1
• InChIKey: IFWHTJODAXEESI-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2S,3R)-2-amino-3-hydroxybutanoyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(2S,3R)-2-amino-3-hydroxybutanoyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-allyl-9-L-threonyl-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.705649
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2756047
• LogD (pH = 7.4): -1.5821503
• Log P: -0.95284355
• Molar Refractivity: 84.4002 cm^3
• Polarizability: 33.081562 Å^3
• Polar Surface Area: 86.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.38
• LOG S: -1.78
• Polar Surface Area: 86.87 Å^2
• Rotatable Bonds: 4