(3aS,6aR)-5-(3-methylfuran-2-carbonyl)-3-[2-(piperidin-1-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase ID: 583846
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: N1(C(=O)c2c(cco2)C)C[C@@H]2N(C(=O)O[C@@H]2C1)CCN1CCCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCN1CCCCC1)CN(C2)C(=O)c1occc1C
• InChI: InChI=1S/C18H25N3O4/c1-13-5-10-24-16(13)17(22)20-11-14-15(12-20)25-18(23)21(14)9-8-19-6-3-2-4-7-19/h5,10,14-15H,2-4,6-9,11-12H2,1H3/t14-,15+/m0/s1
• InChIKey: NVRDKSYBGIELKJ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-5-(3-methylfuran-2-carbonyl)-3-[2-(piperidin-1-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-5-(3-methylfuran-2-carbonyl)-3-[2-(piperidin-1-yl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-5-(3-methyl-2-furoyl)-3-(2-piperidin-1-ylethyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.371334
• LogD (pH = 7.4): 0.39985856
• Log P: 1.3552312
• Molar Refractivity: 91.8393 cm^3
• Polarizability: 35.205376 Å^3
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.44
• LOG S: -2.96
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 4