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

• ChemBase ID: 559420
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@H]1NC[C@@H](C1)O)CC2)CCc1ccccc1
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCC2(CC1)OC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C20H27N3O4/c24-16-12-17(21-13-16)18(25)22-10-7-20(8-11-22)14-23(19(26)27-20)9-6-15-4-2-1-3-5-15/h1-5,16-17,21,24H,6-14H2/t16-,17+/m1/s1
• InChIKey: USFKPKQDHXBQMQ-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-[(4R)-4-hydroxy-L-prolyl]-3-(2-phenylethyl)-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): -3.0621278
• LogD (pH = 7.4): -1.7006466
• Log P: 0.03394019
• Molar Refractivity: 99.6319 cm^3
• Polarizability: 39.2062 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.61
• LOG S: -2.44
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4