1-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-yl]-2-methyl-2-(1H-pyrrol-1-yl)propan-1-one

• ChemBase ID: 625972
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: N1(C(=O)C(n2cccc2)(C)C)[C@H]2[C@H](OCC1)CCCC2
• Canonical SMILES: O=C(C(n1cccc1)(C)C)N1CCO[C@H]2[C@H]1CCCC2
• InChI: InChI=1S/C16H24N2O2/c1-16(2,17-9-5-6-10-17)15(19)18-11-12-20-14-8-4-3-7-13(14)18/h5-6,9-10,13-14H,3-4,7-8,11-12H2,1-2H3/t13-,14-/m1/s1
• InChIKey: KKKXJHOMKPPHED-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-yl]-2-methyl-2-(1H-pyrrol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(4aR,8aR)-octahydro-1,4-benzoxazin-4-yl]-2-methyl-2-(pyrrol-1-yl)propan-1-one
• Synonyms: (4aR*,8aR*)-4-[2-methyl-2-(1H-pyrrol-1-yl)propanoyl]octahydro-2H-1,4-benzoxazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5926974
• LogD (pH = 7.4): 2.5926974
• Log P: 2.5926974
• Molar Refractivity: 77.7788 cm^3
• Polarizability: 30.575935 Å^3
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.83
• LOG S: -3.63
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 2