(3S,4S)-4-cyclopropyl-1-[2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 663280
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)Cc1cc2nc([nH]c2cc1)C)C1CC1)C(=O)O
• Canonical SMILES: Cc1nc2c([nH]1)ccc(c2)CC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C18H21N3O3/c1-10-19-15-5-2-11(6-16(15)20-10)7-17(22)21-8-13(12-3-4-12)14(9-21)18(23)24/h2,5-6,12-14H,3-4,7-9H2,1H3,(H,19,20)(H,23,24)/t13-,14+/m0/s1
• InChIKey: SXXBSCSPWFHRPA-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-[2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-[2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-[(2-methyl-1H-benzimidazol-5-yl)acetyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3261423
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.46401536
• LogD (pH = 7.4): -1.5073347
• Log P: -0.41397387
• Molar Refractivity: 87.7783 cm^3
• Polarizability: 35.082214 Å^3
• Polar Surface Area: 86.29 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: 1.25
• LOG S: -2.65
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 4