3-[(3S,4R)-3-cyclopropyl-4-(1-ethyl-1H-pyrazole-3-amido)pyrrolidin-1-yl]propanoic acid

• ChemBase ID: 382466
• Molecular Formular: C16H24N4O3
• Molecular Mass: 320.38676
• Monoisotopic Mass: 320.18484065
• SMILES: c1(nn(cc1)CC)C(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)CCC(=O)O
• Canonical SMILES: CCn1ccc(n1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)CCC(=O)O
• InChI: InChI=1S/C16H24N4O3/c1-2-20-8-5-13(18-20)16(23)17-14-10-19(7-6-15(21)22)9-12(14)11-3-4-11/h5,8,11-12,14H,2-4,6-7,9-10H2,1H3,(H,17,23)(H,21,22)/t12-,14+/m1/s1
• InChIKey: CSKLSLPTTYJFHI-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-3-cyclopropyl-4-(1-ethyl-1H-pyrazole-3-amido)pyrrolidin-1-yl]propanoic acid
• IUPAC Traditional name: 3-[(3S,4R)-3-cyclopropyl-4-(1-ethylpyrazole-3-amido)pyrrolidin-1-yl]propanoic acid
• Synonyms: 3-((3S*,4R*)-3-cyclopropyl-4-{[(1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}-1-pyrrolidinyl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1435652
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0840104
• LogD (pH = 7.4): -2.0926313
• Log P: -2.083213
• Molar Refractivity: 96.4466 cm^3
• Polarizability: 32.637383 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.23
• LOG S: -2.65
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7