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

• ChemBase ID: 331787
• Molecular Formular: C16H18N2O5
• Molecular Mass: 318.32452
• Monoisotopic Mass: 318.12157169
• SMILES: N1(C(=O)C2(CC2)N)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(N)CC1
• InChI: InChI=1S/C16H18N2O5/c17-16(3-4-16)15(21)18-6-10(11(7-18)14(19)20)9-1-2-12-13(5-9)23-8-22-12/h1-2,5,10-11H,3-4,6-8,17H2,(H,19,20)/t10-,11+/m0/s1
• InChIKey: SKOVRMROOBFXNU-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5593233
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1727378
• LogD (pH = 7.4): -2.219993
• Log P: -2.171443
• Molar Refractivity: 78.8304 cm^3
• Polarizability: 31.241728 Å^3
• Polar Surface Area: 102.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.18
• LOG S: -2.98
• Polar Surface Area: 102.09 Å^2
• Rotatable Bonds: 3