(3S,4S)-4-cyclopropyl-1-{2-[(3-methoxyphenyl)sulfanyl]acetyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 753285
• Molecular Formular: C17H21NO4S
• Molecular Mass: 335.41794
• Monoisotopic Mass: 335.11912916
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CSc1cc(OC)ccc1)C1CC1)C(=O)O
• Canonical SMILES: COc1cccc(c1)SCC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C17H21NO4S/c1-22-12-3-2-4-13(7-12)23-10-16(19)18-8-14(11-5-6-11)15(9-18)17(20)21/h2-4,7,11,14-15H,5-6,8-10H2,1H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: LMNVCSCYTWNIIL-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-{2-[(3-methoxyphenyl)sulfanyl]acetyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-{2-[(3-methoxyphenyl)sulfanyl]acetyl}pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-{[(3-methoxyphenyl)thio]acetyl}pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0240993
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.18177652
• LogD (pH = 7.4): -1.4769495
• Log P: 1.6681347
• Molar Refractivity: 88.5738 cm^3
• Polarizability: 34.600613 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.37
• LOG S: -3.67
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6