(3S,4R)-4-phenyl-1-[3-(trimethyl-1H-pyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 575007
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C20H25N3O3/c1-13-14(2)21-23(15(13)3)10-9-19(24)22-11-17(18(12-22)20(25)26)16-7-5-4-6-8-16/h4-8,17-18H,9-12H2,1-3H3,(H,25,26)/t17-,18+/m0/s1
• InChIKey: HXXGXMRBEHMRLT-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-phenyl-1-[3-(trimethyl-1H-pyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-phenyl-1-[3-(trimethylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-phenyl-1-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1386027
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39264974
• LogD (pH = 7.4): -1.2615103
• Log P: 1.495288
• Molar Refractivity: 110.3369 cm^3
• Polarizability: 37.753212 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.86
• LOG S: -4.23
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5