2-[(4aR,8aR)-octahydro-2H-1,4-benzoxazine-4-carbonyl]pyridin-4-amine

• ChemBase ID: 467437
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: N1(C(=O)c2cc(N)ccn2)[C@H]2[C@H](OCC1)CCCC2
• Canonical SMILES: Nc1ccnc(c1)C(=O)N1CCO[C@H]2[C@H]1CCCC2
• InChI: InChI=1S/C14H19N3O2/c15-10-5-6-16-11(9-10)14(18)17-7-8-19-13-4-2-1-3-12(13)17/h5-6,9,12-13H,1-4,7-8H2,(H2,15,16)/t12-,13-/m1/s1
• InChIKey: DEJQTAUVCVWOLA-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aR,8aR)-octahydro-2H-1,4-benzoxazine-4-carbonyl]pyridin-4-amine
• IUPAC Traditional name: 2-[(4aR,8aR)-octahydro-1,4-benzoxazine-4-carbonyl]pyridin-4-amine
• Synonyms: 2-[(4aR*,8aR*)-octahydro-4H-1,4-benzoxazin-4-ylcarbonyl]pyridin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7158408
• LogD (pH = 7.4): 0.80518126
• Log P: 0.80645865
• Molar Refractivity: 72.2592 cm^3
• Polarizability: 27.390697 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.4
• LOG S: -1.45
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 1