3-amino-1-[(4-methyl-2-oxo-2H-chromen-7-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 561048
• Molecular Formular: C16H18N2O4
• Molecular Mass: 302.32512
• Monoisotopic Mass: 302.12665707
• SMILES: C1(C(=O)O)(CN(Cc2cc3oc(=O)cc(c3cc2)C)CC1)N
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)CN1CCC(C1)(N)C(=O)O
• InChI: InChI=1S/C16H18N2O4/c1-10-6-14(19)22-13-7-11(2-3-12(10)13)8-18-5-4-16(17,9-18)15(20)21/h2-3,6-7H,4-5,8-9,17H2,1H3,(H,20,21)
• InChIKey: MTWQZGQXDPRCCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[(4-methyl-2-oxo-2H-chromen-7-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 3-amino-1-[(4-methyl-2-oxochromen-7-yl)methyl]pyrrolidine-3-carboxylic acid
• Synonyms: 3-amino-1-[(4-methyl-2-oxo-2H-chromen-7-yl)methyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1134509
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5913469
• LogD (pH = 7.4): -1.486036
• Log P: -1.484024
• Molar Refractivity: 81.0141 cm^3
• Polarizability: 31.43796 Å^3
• Polar Surface Area: 92.86 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: 1.17
• LOG S: -4.47
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 3