(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(3-methyloxetane-3-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 341127
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: N1(C(=O)C2(COC2)C)C[C@H]([C@@H](C1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccc2c(c1)OCO2)C(=O)C1(C)COC1
• InChI: InChI=1S/C17H19NO6/c1-17(7-22-8-17)16(21)18-5-11(12(6-18)15(19)20)10-2-3-13-14(4-10)24-9-23-13/h2-4,11-12H,5-9H2,1H3,(H,19,20)/t11-,12+/m0/s1
• InChIKey: BKQWBTMDBRSXLG-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(3-methyloxetane-3-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(3-methyloxetane-3-carbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-[(3-methyloxetan-3-yl)carbonyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.82306
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9567056
• LogD (pH = 7.4): -2.5284195
• Log P: 0.7232212
• Molar Refractivity: 81.9614 cm^3
• Polarizability: 32.279167 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.01
• LOG S: -2.49
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 3