(3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(1-methyl-1H-pyrazole-5-carbonyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase ID: 366791
• Molecular Formular: C18H19ClN4O3
• Molecular Mass: 374.82146
• Monoisotopic Mass: 374.11456817
• SMILES: c1(C(=O)N2C[C@@H]3N(C(=O)O[C@@H]3C2)CCc2cc(Cl)ccc2)n(ncc1)C
• Canonical SMILES: Clc1cccc(c1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)c1ccnn1C
• InChI: InChI=1S/C18H19ClN4O3/c1-21-14(5-7-20-21)17(24)22-10-15-16(11-22)26-18(25)23(15)8-6-12-3-2-4-13(19)9-12/h2-5,7,9,15-16H,6,8,10-11H2,1H3/t15-,16+/m0/s1
• InChIKey: DYFFBCBPGMHVQO-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8775779
• LogD (pH = 7.4): 1.8775924
• Log P: 1.8775927
• Molar Refractivity: 107.1994 cm^3
• Polarizability: 36.623074 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.13
• LOG S: -3.35
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4