(3S,4S)-4-cyclopropyl-1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 660271
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: N1(C(=O)c2c(nc(nc2)c2cnccc2)C)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)C(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C19H20N4O3/c1-11-14(8-21-17(22-11)13-3-2-6-20-7-13)18(24)23-9-15(12-4-5-12)16(10-23)19(25)26/h2-3,6-8,12,15-16H,4-5,9-10H2,1H3,(H,25,26)/t15-,16+/m0/s1
• InChIKey: SDQMZWZNEDRHJT-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-[(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)carbonyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.214469
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.48649138
• LogD (pH = 7.4): -2.1500993
• Log P: 0.54187965
• Molar Refractivity: 104.8857 cm^3
• Polarizability: 36.33528 Å^3
• Polar Surface Area: 96.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.38
• LOG S: -2.09
• Polar Surface Area: 96.28 Å^2
• Rotatable Bonds: 4