3-amino-1-[(3-methyl-1,2-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 425167
• Molecular Formular: C14H17N3O3
• Molecular Mass: 275.30308
• Monoisotopic Mass: 275.12699142
• SMILES: C1(C(=O)O)(CN(Cc2cc3c(noc3cc2)C)CC1)N
• Canonical SMILES: OC(=O)C1(N)CCN(C1)Cc1ccc2c(c1)c(C)no2
• InChI: InChI=1S/C14H17N3O3/c1-9-11-6-10(2-3-12(11)20-16-9)7-17-5-4-14(15,8-17)13(18)19/h2-3,6H,4-5,7-8,15H2,1H3,(H,18,19)
• InChIKey: RVELBZABJIAPEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[(3-methyl-1,2-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 3-amino-1-[(3-methyl-1,2-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
• Synonyms: 3-amino-1-[(3-methyl-1,2-benzisoxazol-5-yl)methyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7404909
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.188191
• LogD (pH = 7.4): -2.0787086
• Log P: -2.0767846
• Molar Refractivity: 73.6027 cm^3
• Polarizability: 29.475449 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.84
• LOG S: -4.0
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 3