(3S,4R)-1-[3-(1H-1,3-benzodiazol-1-yl)propanoyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 841410
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCn1cnc2c1cccc2)c1ccncc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1)CCn1cnc2c1cccc2
• InChI: InChI=1S/C20H20N4O3/c25-19(7-10-23-13-22-17-3-1-2-4-18(17)23)24-11-15(16(12-24)20(26)27)14-5-8-21-9-6-14/h1-6,8-9,13,15-16H,7,10-12H2,(H,26,27)/t15-,16+/m0/s1
• InChIKey: OTJIQEXLRQLZBK-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[3-(1H-1,3-benzodiazol-1-yl)propanoyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[3-(1,3-benzodiazol-1-yl)propanoyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[3-(1H-benzimidazol-1-yl)propanoyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9548035
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.42710426
• LogD (pH = 7.4): -1.789365
• Log P: -0.43956107
• Molar Refractivity: 98.3014 cm^3
• Polarizability: 39.059578 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.26
• LOG S: -1.63
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5