3-{5-[(2R)-2-amino-3-methoxypropanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

• ChemBase ID: 829110
• Molecular Formular: C14H22N4O4
• Molecular Mass: 310.34888
• Monoisotopic Mass: 310.1641052
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)[C@H](N)COC)C2
• Canonical SMILES: COC[C@H](C(=O)N1CCCn2c(C1)cc(n2)CCC(=O)O)N
• InChI: InChI=1S/C14H22N4O4/c1-22-9-12(15)14(21)17-5-2-6-18-11(8-17)7-10(16-18)3-4-13(19)20/h7,12H,2-6,8-9,15H2,1H3,(H,19,20)/t12-/m1/s1
• InChIKey: WPFNLCXSFMIJNW-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(2R)-2-amino-3-methoxypropanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[(2R)-2-amino-3-methoxypropanoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• Synonyms: 3-[5-(O-methyl-D-seryl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6448505
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.6887546
• LogD (pH = 7.4): -3.8362877
• Log P: -3.690453
• Molar Refractivity: 90.1825 cm^3
• Polarizability: 30.696001 Å^3
• Polar Surface Area: 110.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.74
• LOG S: -2.14
• Polar Surface Area: 110.68 Å^2
• Rotatable Bonds: 6