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

• ChemBase ID: 456670
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)CCc1cnccc1)C2)CCN1CCCCC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCN1CCCCC1)CCc1cccnc1
• InChI: InChI=1S/C20H28N4O3/c25-19(7-6-16-5-4-8-21-13-16)23-14-17-18(15-23)27-20(26)24(17)12-11-22-9-2-1-3-10-22/h4-5,8,13,17-18H,1-3,6-7,9-12,14-15H2/t17-,18+/m0/s1
• InChIKey: ZYRXPMDUNUSPAG-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8298521
• LogD (pH = 7.4): 0.031929944
• Log P: 0.98862475
• Molar Refractivity: 100.9027 cm^3
• Polarizability: 39.520897 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.56
• LOG S: -1.95
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 6