(2S,4S)-4-amino-1-(2,3-dihydro-1H-indene-5-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 640627
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: N1(C(=O)c2cc3c(cc2)CCC3)[C@H](C(=O)O)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)O)C(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C15H18N2O3/c16-12-7-13(15(19)20)17(8-12)14(18)11-5-4-9-2-1-3-10(9)6-11/h4-6,12-13H,1-3,7-8,16H2,(H,19,20)/t12-,13-/m0/s1
• InChIKey: BWTJKLQWDKEQMM-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(2,3-dihydro-1H-indene-5-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-amino-1-(2,3-dihydro-1H-indene-5-carbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-amino-1-(2,3-dihydro-1H-inden-5-ylcarbonyl)-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5127542
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1461341
• LogD (pH = 7.4): -1.1467288
• Log P: -1.1437321
• Molar Refractivity: 74.1573 cm^3
• Polarizability: 28.342003 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.14
• LOG S: -2.63
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 2