(3S,4R)-4-phenyl-1-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 339471
• Molecular Formular: C19H26N2O3S
• Molecular Mass: 362.48634
• Monoisotopic Mass: 362.1664137
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CSCCN1CCCC1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)CSCCN1CCCC1
• InChI: InChI=1S/C19H26N2O3S/c22-18(14-25-11-10-20-8-4-5-9-20)21-12-16(17(13-21)19(23)24)15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2,(H,23,24)/t16-,17+/m0/s1
• InChIKey: ASNABVBYZRHZDV-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-phenyl-1-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-phenyl-1-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-phenyl-1-{[(2-pyrrolidin-1-ylethyl)thio]acetyl}pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0465016
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2613724
• LogD (pH = 7.4): -1.2610306
• Log P: -1.2532442
• Molar Refractivity: 100.6963 cm^3
• Polarizability: 39.125034 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.9
• LOG S: -4.32
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 7