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

• ChemBase ID: 649037
• Molecular Formular: C17H18N2O6
• Molecular Mass: 346.33462
• Monoisotopic Mass: 346.11648631
• SMILES: C1(C(=O)N2C[C@H]([C@@H](C2)c2cc3c(OCO3)cc2)C(=O)O)(CC1)C(=O)N
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccc2c(c1)OCO2)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C17H18N2O6/c18-15(22)17(3-4-17)16(23)19-6-10(11(7-19)14(20)21)9-1-2-12-13(5-9)25-8-24-12/h1-2,5,10-11H,3-4,6-8H2,(H2,18,22)(H,20,21)/t10-,11+/m0/s1
• InChIKey: OREAPCLKPDEXBH-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(1-carbamoylcyclopropanecarbonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(1-carbamoylcyclopropanecarbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-{[1-(aminocarbonyl)cyclopropyl]carbonyl}-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.774739
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6825129
• LogD (pH = 7.4): -3.2297175
• Log P: 0.04408402
• Molar Refractivity: 83.6593 cm^3
• Polarizability: 32.835762 Å^3
• Polar Surface Area: 119.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.39
• LOG S: -2.7
• Polar Surface Area: 119.16 Å^2
• Rotatable Bonds: 4