(3S,4S)-1-[(cyclohexylmethyl)carbamoyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 859274
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: [C@@H]1([C@@H](CN(C(=O)NCC2CCCCC2)C1)c1ncccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1)NCC1CCCCC1
• InChI: InChI=1S/C18H25N3O3/c22-17(23)15-12-21(11-14(15)16-8-4-5-9-19-16)18(24)20-10-13-6-2-1-3-7-13/h4-5,8-9,13-15H,1-3,6-7,10-12H2,(H,20,24)(H,22,23)/t14-,15-/m1/s1
• InChIKey: DXEXASOMZUJVAR-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(cyclohexylmethyl)carbamoyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(cyclohexylmethylcarbamoyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-{[(cyclohexylmethyl)amino]carbonyl}-4-(2-pyridinyl)-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8590481
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.19249038
• LogD (pH = 7.4): -1.4389313
• Log P: 0.89177686
• Molar Refractivity: 89.1394 cm^3
• Polarizability: 34.79193 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: 2.39
• LOG S: -2.36
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4