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

• ChemBase ID: 770556
• Molecular Formular: C18H22N2O6
• Molecular Mass: 362.37708
• Monoisotopic Mass: 362.14778643
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CN1CCOCC1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2)CN1CCOCC1
• InChI: InChI=1S/C18H22N2O6/c21-17(10-19-3-5-24-6-4-19)20-8-13(14(9-20)18(22)23)12-1-2-15-16(7-12)26-11-25-15/h1-2,7,13-14H,3-6,8-11H2,(H,22,23)/t13-,14+/m0/s1
• InChIKey: OPSCUKPFCKREAC-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6099524
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.211981
• LogD (pH = 7.4): -3.3163338
• Log P: -2.0960636
• Molar Refractivity: 90.7232 cm^3
• Polarizability: 35.63448 Å^3
• Polar Surface Area: 88.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.01
• LOG S: -2.71
• Polar Surface Area: 88.54 Å^2
• Rotatable Bonds: 4