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

• ChemBase ID: 681381
• Molecular Formular: C18H23NO3
• Molecular Mass: 301.38012
• Monoisotopic Mass: 301.1677936
• SMILES: C1(C(=O)N2C[C@H]([C@@H](C2)C(C)C)C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)C(=O)C1(CC1)c1ccccc1)C
• InChI: InChI=1S/C18H23NO3/c1-12(2)14-10-19(11-15(14)16(20)21)17(22)18(8-9-18)13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: JVYLFTOAHHFFMH-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(1-phenylcyclopropanecarbonyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-isopropyl-1-(1-phenylcyclopropanecarbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-isopropyl-1-[(1-phenylcyclopropyl)carbonyl]-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.4972124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7250496
• LogD (pH = 7.4): -0.043546364
• Log P: 2.7676883
• Molar Refractivity: 83.5026 cm^3
• Polarizability: 32.688572 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 2.68
• LOG S: -3.69