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

• ChemBase ID: 475257
• Molecular Formular: C17H21NO4
• Molecular Mass: 303.35294
• Monoisotopic Mass: 303.14705816
• SMILES: [C@@H]1([C@H](c2cc3c(OCO3)cc2)CN(C1)CC1CCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccc2c(c1)OCO2)CC1CCC1
• InChI: InChI=1S/C17H21NO4/c19-17(20)14-9-18(7-11-2-1-3-11)8-13(14)12-4-5-15-16(6-12)22-10-21-15/h4-6,11,13-14H,1-3,7-10H2,(H,19,20)/t13-,14+/m0/s1
• InChIKey: OYDXLWXNBJRDOI-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1400342
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4105127
• LogD (pH = 7.4): -0.4099805
• Log P: -0.40939006
• Molar Refractivity: 80.4915 cm^3
• Polarizability: 31.80412 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.88
• LOG S: -5.94
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4