3-[(3S,4R)-3-cyclopropyl-4-(2-ethoxybenzamido)pyrrolidin-1-yl]propanoic acid

• ChemBase ID: 432200
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: C(=O)(c1c(OCC)cccc1)N[C@@H]1[C@@H](C2CC2)CN(C1)CCC(=O)O
• Canonical SMILES: CCOc1ccccc1C(=O)N[C@H]1CN(C[C@@H]1C1CC1)CCC(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-2-25-17-6-4-3-5-14(17)19(24)20-16-12-21(10-9-18(22)23)11-15(16)13-7-8-13/h3-6,13,15-16H,2,7-12H2,1H3,(H,20,24)(H,22,23)/t15-,16+/m1/s1
• InChIKey: IKKMKOABCUDBOG-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-3-cyclopropyl-4-(2-ethoxybenzamido)pyrrolidin-1-yl]propanoic acid
• IUPAC Traditional name: 3-[(3S,4R)-3-cyclopropyl-4-(2-ethoxybenzamido)pyrrolidin-1-yl]propanoic acid
• Synonyms: 3-{(3S*,4R*)-3-cyclopropyl-4-[(2-ethoxybenzoyl)amino]-1-pyrrolidinyl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1959825
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0556815
• LogD (pH = 7.4): -1.06223
• Log P: -1.054693
• Molar Refractivity: 94.3784 cm^3
• Polarizability: 36.538925 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.84
• LOG S: -3.3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 8