(3S,4S)-1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 431389
• Molecular Formular: C17H21NO5
• Molecular Mass: 319.35234
• Monoisotopic Mass: 319.14197278
• SMILES: N1(C[C@@H](C(=O)O)[C@@H](C1)CCC)C(=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H21NO5/c1-2-3-12-8-18(9-13(12)17(20)21)16(19)7-11-4-5-14-15(6-11)23-10-22-14/h4-6,12-13H,2-3,7-10H2,1H3,(H,20,21)/t12-,13-/m1/s1
• InChIKey: IDIHXTCPNLMPPK-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-(1,3-benzodioxol-5-ylacetyl)-4-propyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0236173
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.42637497
• LogD (pH = 7.4): -1.2321712
• Log P: 1.9131967
• Molar Refractivity: 82.0486 cm^3
• Polarizability: 32.254223 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: 2.46
• LOG S: -3.63
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5