(3S,4S)-4-cyclopropyl-1-[2-(methylamino)pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 509430
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: N1(C(=O)c2c(nccc2)NC)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: CNc1ncccc1C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C15H19N3O3/c1-16-13-10(3-2-6-17-13)14(19)18-7-11(9-4-5-9)12(8-18)15(20)21/h2-3,6,9,11-12H,4-5,7-8H2,1H3,(H,16,17)(H,20,21)/t11-,12+/m0/s1
• InChIKey: YASPPIIETBSXHV-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-[2-(methylamino)pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-[2-(methylamino)pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-{[2-(methylamino)pyridin-3-yl]carbonyl}pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9651568
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.40294063
• LogD (pH = 7.4): -1.8894867
• Log P: -0.19172692
• Molar Refractivity: 78.7261 cm^3
• Polarizability: 29.09066 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.19
• LOG S: -2.33
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4