9-[(2S,3R)-2-amino-3-hydroxybutanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 386196
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: C(=O)([C@H]([C@H](O)C)N)N1CCC2(CN(C(=O)CC2)Cc2ccncc2)CC1
• Canonical SMILES: N[C@H](C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)[C@H](O)C
• InChI: InChI=1S/C19H28N4O3/c1-14(24)17(20)18(26)22-10-6-19(7-11-22)5-2-16(25)23(13-19)12-15-3-8-21-9-4-15/h3-4,8-9,14,17,24H,2,5-7,10-13,20H2,1H3/t14-,17+/m1/s1
• InChIKey: QJKHPTKNIPZPEM-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2S,3R)-2-amino-3-hydroxybutanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(2S,3R)-2-amino-3-hydroxybutanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(pyridin-4-ylmethyl)-9-L-threonyl-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.705649
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.6096575
• LogD (pH = 7.4): -1.8082191
• Log P: -1.1772927
• Molar Refractivity: 97.6932 cm^3
• Polarizability: 38.332283 Å^3
• Polar Surface Area: 99.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.29
• LOG S: -1.59
• Polar Surface Area: 99.76 Å^2
• Rotatable Bonds: 4