(3aS,6aR)-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide

• ChemBase ID: 578124
• Molecular Formular: C21H29N3O4
• Molecular Mass: 387.47266
• Monoisotopic Mass: 387.21580642
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)NC1CCCCC1)C2)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)NC1CCCCC1
• InChI: InChI=1S/C21H29N3O4/c1-27-17-9-7-15(8-10-17)11-12-24-18-13-23(14-19(18)28-21(24)26)20(25)22-16-5-3-2-4-6-16/h7-10,16,18-19H,2-6,11-14H2,1H3,(H,22,25)/t18-,19+/m0/s1
• InChIKey: SANIZIKASQIMDJ-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide
• IUPAC Traditional name: (3aS,6aR)-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-2-oxo-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxamide
• Synonyms: (3aS*,6aR*)-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-2-oxohexahydro-5H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.03619
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.603242
• LogD (pH = 7.4): 2.6032422
• Log P: 2.6032422
• Molar Refractivity: 103.994 cm^3
• Polarizability: 40.71534 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.73
• LOG S: -4.68
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4