(3S,4S)-1-(3-carbamoylpyridin-2-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase ID: 736625
• Molecular Formular: C14H17N3O3
• Molecular Mass: 275.30308
• Monoisotopic Mass: 275.12699142
• SMILES: N1(c2c(C(=O)N)cccn2)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C14H17N3O3/c15-12(18)9-2-1-5-16-13(9)17-6-10(8-3-4-8)11(7-17)14(19)20/h1-2,5,8,10-11H,3-4,6-7H2,(H2,15,18)(H,19,20)/t10-,11+/m0/s1
• InChIKey: OZOGSZNSNVIAEZ-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(3-carbamoylpyridin-2-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(3-carbamoylpyridin-2-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[3-(aminocarbonyl)-2-pyridinyl]-4-cyclopropyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8716016
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.90517586
• LogD (pH = 7.4): -2.419801
• Log P: -0.63816
• Molar Refractivity: 73.1675 cm^3
• Polarizability: 27.261065 Å^3
• Polar Surface Area: 96.52 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: 0.21
• LOG S: -2.7
• Polar Surface Area: 96.52 Å^2
• Rotatable Bonds: 4