(3S,4R)-1-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 542519
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)CCCn1ncc(c1)C)C(=O)O
• Canonical SMILES: Cc1cnn(c1)CCCN1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H25N3O2/c1-14-10-20-22(11-14)9-5-8-21-12-17(18(13-21)19(23)24)16-7-4-3-6-15(16)2/h3-4,6-7,10-11,17-18H,5,8-9,12-13H2,1-2H3,(H,23,24)/t17-,18+/m0/s1
• InChIKey: YHPSFKPUCAMGJX-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2-methylphenyl)-1-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(2-methylphenyl)-1-[3-(4-methyl-1H-pyrazol-1-yl)propyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.462443
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.05584929
• LogD (pH = 7.4): 0.058284964
• Log P: 0.058729656
• Molar Refractivity: 106.1218 cm^3
• Polarizability: 36.217113 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.96
• LOG S: -6.19
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6