3-hexyl-8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 553391
• Molecular Formular: C18H31N3O4
• Molecular Mass: 353.45644
• Monoisotopic Mass: 353.23145649
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@H]1NC[C@@H](C1)O)CC2)CCCCCC
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)[C@H]1NC[C@@H](C1)O
• InChI: InChI=1S/C18H31N3O4/c1-2-3-4-5-8-21-13-18(25-17(21)24)6-9-20(10-7-18)16(23)15-11-14(22)12-19-15/h14-15,19,22H,2-13H2,1H3/t14-,15+/m1/s1
• InChIKey: YFMBVMHLXSAMBZ-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hexyl-8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-hexyl-8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-hexyl-8-[(4R)-4-hydroxy-L-prolyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.826189
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8622258
• LogD (pH = 7.4): -1.5007446
• Log P: 0.23384221
• Molar Refractivity: 93.3399 cm^3
• Polarizability: 36.997166 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.07
• LOG S: -2.69
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 6