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

• ChemBase ID: 634711
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: C(=O)([C@@H]([C@@H](O)C)N)N1CCC2(CN(C(=O)C2)CCCc2ccccc2)CC1
• Canonical SMILES: N[C@@H](C(=O)N1CCC2(CC1)CN(C(=O)C2)CCCc1ccccc1)[C@@H](O)C
• InChI: InChI=1S/C21H31N3O3/c1-16(25)19(22)20(27)23-12-9-21(10-13-23)14-18(26)24(15-21)11-5-8-17-6-3-2-4-7-17/h2-4,6-7,16,19,25H,5,8-15,22H2,1H3/t16-,19+/m0/s1
• InChIKey: FEQYDVGTOGAMLH-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.705649
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9937203
• LogD (pH = 7.4): -0.3002658
• Log P: 0.3290409
• Molar Refractivity: 104.6051 cm^3
• Polarizability: 41.059013 Å^3
• Polar Surface Area: 86.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.95
• LOG S: -3.59
• Polar Surface Area: 86.87 Å^2
• Rotatable Bonds: 6