2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 718494
• Molecular Formular: C19H28N4O4
• Molecular Mass: 376.45002
• Monoisotopic Mass: 376.2110554
• SMILES: c1(CN2C(=O)CC3(C2)CCN(C(=O)[C@@H]2NC[C@H](C2)O)CC3)c(onc1C)C
• Canonical SMILES: O[C@@H]1CN[C@H](C1)C(=O)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H28N4O4/c1-12-15(13(2)27-21-12)10-23-11-19(8-17(23)25)3-5-22(6-4-19)18(26)16-7-14(24)9-20-16/h14,16,20,24H,3-11H2,1-2H3/t14-,16+/m0/s1
• InChIKey: QKFBFHAMKBJLTN-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-8-[(4S)-4-hydroxy-D-prolyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.826189
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.8406157
• LogD (pH = 7.4): -3.479093
• Log P: -1.7445048
• Molar Refractivity: 99.3547 cm^3
• Polarizability: 38.07499 Å^3
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.42
• LOG S: -2.04
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 3