3-amino-1-(1H-indol-5-ylmethyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 755200
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: C1(C(=O)O)(CN(Cc2cc3c([nH]cc3)cc2)CC1)N
• Canonical SMILES: OC(=O)C1(N)CCN(C1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C14H17N3O2/c15-14(13(18)19)4-6-17(9-14)8-10-1-2-12-11(7-10)3-5-16-12/h1-3,5,7,16H,4,6,8-9,15H2,(H,18,19)
• InChIKey: PXRCEJVOERMEJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(1H-indol-5-ylmethyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 3-amino-1-(1H-indol-5-ylmethyl)pyrrolidine-3-carboxylic acid
• Synonyms: 3-amino-1-(1H-indol-5-ylmethyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.89
• LOG S: -3.92
• Polar Surface Area: 82.35 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 3
• LogD (pH = 5.5): -1.8455546
• LogD (pH = 7.4): -1.6430668
• Log P: -1.6459551
• Molar Refractivity: 72.328 cm^3
• Polarizability: 29.413393 Å^3
• Polar Surface Area: 82.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 1.6577106
• H Acceptors: 4