(2R)-2-amino-N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-4-methylpentanamide

• ChemBase ID: 833213
• Molecular Formular: C18H27FN2O2
• Molecular Mass: 322.4175832
• Monoisotopic Mass: 322.20565633
• SMILES: C(=O)(NCC1(c2cc(F)ccc2)CCOCC1)[C@@H](CC(C)C)N
• Canonical SMILES: CC(C[C@H](C(=O)NCC1(CCOCC1)c1cccc(c1)F)N)C
• InChI: InChI=1S/C18H27FN2O2/c1-13(2)10-16(20)17(22)21-12-18(6-8-23-9-7-18)14-4-3-5-15(19)11-14/h3-5,11,13,16H,6-10,12,20H2,1-2H3,(H,21,22)/t16-/m1/s1
• InChIKey: LJFZCHOZLGTFIV-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-4-methylpentanamide
• IUPAC Traditional name: (2R)-2-amino-N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-4-methylpentanamide
• Synonyms: N~1~-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-D-leucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.98167
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5109052
• LogD (pH = 7.4): 1.1017807
• Log P: 2.1684258
• Molar Refractivity: 88.8928 cm^3
• Polarizability: 34.78112 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.19
• LOG S: -3.42
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6