(3S,4R)-1-(2-cyclopropylpyrimidine-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 659862
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: N1(C(=O)c2cnc(nc2)C2CC2)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C20H21N3O3/c1-12-4-2-3-5-15(12)16-10-23(11-17(16)20(25)26)19(24)14-8-21-18(22-9-14)13-6-7-13/h2-5,8-9,13,16-17H,6-7,10-11H2,1H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: GCOPAYGGZOFDPL-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(2-cyclopropylpyrimidine-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(2-cyclopropylpyrimidine-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(2-cyclopropylpyrimidin-5-yl)carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7191498
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5607389
• LogD (pH = 7.4): -0.99016184
• Log P: 2.3428404
• Molar Refractivity: 96.8524 cm^3
• Polarizability: 36.465424 Å^3
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.03
• LOG S: -2.64
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 4