3-{4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-1H-pyrazol-1-yl}propanoic acid

• ChemBase ID: 671802
• Molecular Formular: C15H24N4O2
• Molecular Mass: 292.37666
• Monoisotopic Mass: 292.18992603
• SMILES: c1(cn(nc1)CCC(=O)O)CN1C[C@H]2N(CCC1)CCC2
• Canonical SMILES: OC(=O)CCn1ncc(c1)CN1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C15H24N4O2/c20-15(21)4-8-19-11-13(9-16-19)10-17-5-2-7-18-6-1-3-14(18)12-17/h9,11,14H,1-8,10,12H2,(H,20,21)/t14-/m0/s1
• InChIKey: URUTXAUGXSRRGL-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-1H-pyrazol-1-yl}propanoic acid
• IUPAC Traditional name: 3-{4-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]pyrazol-1-yl}propanoic acid
• Synonyms: 3-{4-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylmethyl]-1H-pyrazol-1-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.5812752
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3734365
• LogD (pH = 7.4): -2.301941
• Log P: -2.3019896
• Molar Refractivity: 92.4148 cm^3
• Polarizability: 31.348785 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 0.05
• LOG S: -3.44