(3S,4S)-4-cyclopropyl-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 794144
• Molecular Formular: C18H23NO3
• Molecular Mass: 301.38012
• Monoisotopic Mass: 301.1677936
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)C/C=C/c1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C18H23NO3/c1-22-15-8-4-13(5-9-15)3-2-10-19-11-16(14-6-7-14)17(12-19)18(20)21/h2-5,8-9,14,16-17H,6-7,10-12H2,1H3,(H,20,21)/b3-2+/t16-,17+/m0/s1
• InChIKey: UOQPRDDIBDUXTF-VDJRXERYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5110888
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.05038839
• LogD (pH = 7.4): 0.051878147
• Log P: 0.05311202
• Molar Refractivity: 86.8284 cm^3
• Polarizability: 33.51155 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.91
• LOG S: -5.95
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6