methyl 6-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-ylmethyl]pyridine-2-carboxylate

• ChemBase ID: 785682
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: N1([C@H]2[C@H](OCC1)CCCC2)Cc1nc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(n1)CN1CCO[C@H]2[C@H]1CCCC2
• InChI: InChI=1S/C16H22N2O3/c1-20-16(19)13-6-4-5-12(17-13)11-18-9-10-21-15-8-3-2-7-14(15)18/h4-6,14-15H,2-3,7-11H2,1H3/t14-,15-/m1/s1
• InChIKey: PIQGHOUAOSVHID-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-ylmethyl]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-[(4aR,8aR)-octahydro-1,4-benzoxazin-4-ylmethyl]pyridine-2-carboxylate
• Synonyms: methyl 6-[(4aR*,8aR*)-octahydro-4H-1,4-benzoxazin-4-ylmethyl]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5921152
• LogD (pH = 7.4): 2.149054
• Log P: 2.1637378
• Molar Refractivity: 78.7328 cm^3
• Polarizability: 31.196333 Å^3
• Polar Surface Area: 51.66 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: 1.01
• LOG S: -1.17
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4