(3S,4S)-4-cyclopropyl-1-{2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 410408
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)COCc1nc2c([nH]1)cc(cc2)C)C1CC1)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)COCC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-11-2-5-15-16(6-11)21-17(20-15)9-26-10-18(23)22-7-13(12-3-4-12)14(8-22)19(24)25/h2,5-6,12-14H,3-4,7-10H2,1H3,(H,20,21)(H,24,25)/t13-,14+/m0/s1
• InChIKey: GFNWEVALZUBLEQ-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-{2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-{2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]acetyl}pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-{[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl}pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.932447
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.30257165
• LogD (pH = 7.4): -1.8672189
• Log P: 0.11463399
• Molar Refractivity: 94.0499 cm^3
• Polarizability: 37.62978 Å^3
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.36
• LOG S: -3.82
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 6