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

• ChemBase ID: 675502
• Molecular Formular: C19H24N2O6
• Molecular Mass: 376.40366
• Monoisotopic Mass: 376.1634365
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCN1CCOCC1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2)CCN1CCOCC1
• InChI: InChI=1S/C19H24N2O6/c22-18(3-4-20-5-7-25-8-6-20)21-10-14(15(11-21)19(23)24)13-1-2-16-17(9-13)27-12-26-16/h1-2,9,14-15H,3-8,10-12H2,(H,23,24)/t14-,15+/m0/s1
• InChIKey: ORPYWDVISHHVFF-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5725424
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.4505978
• LogD (pH = 7.4): -2.7921667
• Log P: -2.453981
• Molar Refractivity: 95.4226 cm^3
• Polarizability: 37.462555 Å^3
• Polar Surface Area: 88.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.84
• LOG S: -2.66
• Polar Surface Area: 88.54 Å^2
• Rotatable Bonds: 5