8-[(2S,3R)-2-amino-3-hydroxybutanoyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 471281
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@H]([C@H](O)C)N)CC2)CCc1ccccc1
• Canonical SMILES: N[C@H](C(=O)N1CCC2(CC1)CN(C(=O)O2)CCc1ccccc1)[C@H](O)C
• InChI: InChI=1S/C19H27N3O4/c1-14(23)16(20)17(24)21-11-8-19(9-12-21)13-22(18(25)26-19)10-7-15-5-3-2-4-6-15/h2-6,14,16,23H,7-13,20H2,1H3/t14-,16+/m1/s1
• InChIKey: QVUUGKLHVJQRND-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2S,3R)-2-amino-3-hydroxybutanoyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-[(2S,3R)-2-amino-3-hydroxybutanoyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-(2-phenylethyl)-8-L-threonyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.705648
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2530274
• LogD (pH = 7.4): -0.55957323
• Log P: 0.06973296
• Molar Refractivity: 96.7095 cm^3
• Polarizability: 38.090717 Å^3
• Polar Surface Area: 96.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.79
• LOG S: -3.36
• Polar Surface Area: 96.1 Å^2
• Rotatable Bonds: 5