(3S,4R)-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 565409
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2ccccc2)C(=O)O)c(n(c(c1)C)CC)C
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H24N2O3/c1-4-22-13(2)10-16(14(22)3)19(23)21-11-17(18(12-21)20(24)25)15-8-6-5-7-9-15/h5-10,17-18H,4,11-12H2,1-3H3,(H,24,25)/t17-,18+/m0/s1
• InChIKey: KOEJJQSMDJHDHL-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.358198
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4436737
• LogD (pH = 7.4): -0.3059157
• Log P: 2.6139553
• Molar Refractivity: 97.8268 cm^3
• Polarizability: 36.589798 Å^3
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.37
• LOG S: -3.71
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 4