(3S,4S)-1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 434359
• Molecular Formular: C18H23NO5
• Molecular Mass: 333.37892
• Monoisotopic Mass: 333.15762284
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1cc2c(OCO2)cc1)C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H23NO5/c1-11(2)13-8-19(9-14(13)18(21)22)17(20)6-4-12-3-5-15-16(7-12)24-10-23-15/h3,5,7,11,13-14H,4,6,8-10H2,1-2H3,(H,21,22)/t13-,14+/m0/s1
• InChIKey: AKPINLXGHAHICL-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-4-isopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-isopropyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.270377
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.94789344
• LogD (pH = 7.4): -0.7841459
• Log P: 2.2002158
• Molar Refractivity: 86.5972 cm^3
• Polarizability: 34.086998 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.78
• LOG S: -4.0
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5