3-{4-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-ylmethyl]-1H-pyrazol-1-yl}propanoic acid

• ChemBase ID: 683409
• Molecular Formular: C15H23N3O3
• Molecular Mass: 293.36142
• Monoisotopic Mass: 293.17394161
• SMILES: N1(Cc2cn(nc2)CCC(=O)O)[C@H]2[C@H](OCC1)CCCC2
• Canonical SMILES: OC(=O)CCn1ncc(c1)CN1CCO[C@H]2[C@H]1CCCC2
• InChI: InChI=1S/C15H23N3O3/c19-15(20)5-6-18-11-12(9-16-18)10-17-7-8-21-14-4-2-1-3-13(14)17/h9,11,13-14H,1-8,10H2,(H,19,20)/t13-,14-/m1/s1
• InChIKey: JSEGZHOABBGADZ-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-ylmethyl]-1H-pyrazol-1-yl}propanoic acid
• IUPAC Traditional name: 3-{4-[(4aR,8aR)-octahydro-1,4-benzoxazin-4-ylmethyl]pyrazol-1-yl}propanoic acid
• Synonyms: 3-{4-[(4aR*,8aR*)-octahydro-4H-1,4-benzoxazin-4-ylmethyl]-1H-pyrazol-1-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5890412
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4305058
• LogD (pH = 7.4): -1.765481
• Log P: -1.4344393
• Molar Refractivity: 89.446 cm^3
• Polarizability: 30.536303 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.48
• LOG S: -3.82
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5