(3S,4S)-1-(2H-1,3-benzodioxole-5-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase ID: 601510
• Molecular Formular: C16H17NO5
• Molecular Mass: 303.30988
• Monoisotopic Mass: 303.11067265
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C16H17NO5/c18-15(10-3-4-13-14(5-10)22-8-21-13)17-6-11(9-1-2-9)12(7-17)16(19)20/h3-5,9,11-12H,1-2,6-8H2,(H,19,20)/t11-,12+/m0/s1
• InChIKey: XTJRTNLZTBESBU-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(2H-1,3-benzodioxole-5-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(2H-1,3-benzodioxole-5-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-(1,3-benzodioxol-5-ylcarbonyl)-4-cyclopropyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5658224
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6165692
• LogD (pH = 7.4): -2.0429118
• Log P: 1.3117558
• Molar Refractivity: 76.1426 cm^3
• Polarizability: 29.507322 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.31
• LOG S: -1.68
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3