(3S,4S)-1-[(4-carbamoylphenyl)methyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 780743
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1ccc(C(=O)N)cc1)C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)Cc1ccc(cc1)C(=O)N)C
• InChI: InChI=1S/C16H22N2O3/c1-10(2)13-8-18(9-14(13)16(20)21)7-11-3-5-12(6-4-11)15(17)19/h3-6,10,13-14H,7-9H2,1-2H3,(H2,17,19)(H,20,21)/t13-,14+/m0/s1
• InChIKey: GIMSXKFXGATZFA-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(4-carbamoylphenyl)methyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[(4-carbamoylphenyl)methyl]-4-isopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[4-(aminocarbonyl)benzyl]-4-isopropyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4890432
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0876782
• LogD (pH = 7.4): -1.0853715
• Log P: -1.0847402
• Molar Refractivity: 80.9272 cm^3
• Polarizability: 31.04719 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.3
• LOG S: -2.43
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 5