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

• ChemBase ID: 767483
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)[C@@H]1NC[C@H](C1)O)CC2)Cc1ccccc1
• Canonical SMILES: O[C@@H]1CN[C@H](C1)C(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C20H27N3O3/c24-16-10-17(21-12-16)19(26)22-8-6-20(7-9-22)11-18(25)23(14-20)13-15-4-2-1-3-5-15/h1-5,16-17,21,24H,6-14H2/t16-,17+/m0/s1
• InChIKey: KTHYAVVLARDYOT-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.826189
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.53605
• LogD (pH = 7.4): -2.1745694
• Log P: -0.4399817
• Molar Refractivity: 98.1715 cm^3
• Polarizability: 38.492622 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.2
• LOG S: -2.94
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 3