(3S,4S)-1-(3-methylbut-2-enoyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 350385
• Molecular Formular: C13H21NO3
• Molecular Mass: 239.31074
• Monoisotopic Mass: 239.15214354
• SMILES: N1(C(=O)C=C(C)C)C[C@H]([C@@H](C1)C(C)C)C(=O)O
• Canonical SMILES: CC(=CC(=O)N1C[C@H]([C@@H](C1)C(C)C)C(=O)O)C
• InChI: InChI=1S/C13H21NO3/c1-8(2)5-12(15)14-6-10(9(3)4)11(7-14)13(16)17/h5,9-11H,6-7H2,1-4H3,(H,16,17)/t10-,11+/m0/s1
• InChIKey: IXVXNGGYTLJODV-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(3-methylbut-2-enoyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-isopropyl-1-(3-methylbut-2-enoyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-isopropyl-1-(3-methyl-2-butenoyl)-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.690037
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.81267947
• LogD (pH = 7.4): -0.96517617
• Log P: 1.6843631
• Molar Refractivity: 66.1106 cm^3
• Polarizability: 25.43977 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.65
• LOG S: -2.35
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3