(3S,4S)-4-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 605993
• Molecular Formular: C17H19NO5
• Molecular Mass: 317.33646
• Monoisotopic Mass: 317.12632271
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C17H19NO5/c19-16(11-3-4-14-15(7-11)23-6-5-22-14)18-8-12(10-1-2-10)13(9-18)17(20)21/h3-4,7,10,12-13H,1-2,5-6,8-9H2,(H,20,21)/t12-,13+/m0/s1
• InChIKey: HLRRAXWVLQCZIZ-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5863838
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7068484
• LogD (pH = 7.4): -2.1460924
• Log P: 1.2016549
• Molar Refractivity: 81.3331 cm^3
• Polarizability: 31.336958 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: 1.82
• LOG S: -3.07
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3