(3S,4S)-1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase ID: 726056
• Molecular Formular: C16H18ClNO4
• Molecular Mass: 323.77142
• Monoisotopic Mass: 323.09243574
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1c(cc2c(c1)OCO2)Cl)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C16H18ClNO4/c17-13-4-15-14(21-8-22-15)3-10(13)5-18-6-11(9-1-2-9)12(7-18)16(19)20/h3-4,9,11-12H,1-2,5-8H2,(H,19,20)/t11-,12+/m0/s1
• InChIKey: FOHASQFXTXPMJR-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-cyclopropyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8738983
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.17091058
• LogD (pH = 7.4): -0.19377084
• Log P: -0.17100587
• Molar Refractivity: 80.6183 cm^3
• Polarizability: 31.883245 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.85
• LOG S: -6.07
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4