(3S,4R)-1-(1,4-dithiepan-6-yl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 816908
• Molecular Formular: C16H21NO2S2
• Molecular Mass: 323.47344
• Monoisotopic Mass: 323.10137092
• SMILES: [C@@H]1([C@@H](CN(C1)C1CSCCSC1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)C1CSCCSC1
• InChI: InChI=1S/C16H21NO2S2/c18-16(19)15-9-17(13-10-20-6-7-21-11-13)8-14(15)12-4-2-1-3-5-12/h1-5,13-15H,6-11H2,(H,18,19)/t14-,15+/m0/s1
• InChIKey: AMQQVHMRIKMQDO-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(1,4-dithiepan-6-yl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(1,4-dithiepan-6-yl)-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(1,4-dithiepan-6-yl)-4-phenylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6228435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.30809546
• LogD (pH = 7.4): -0.30453384
• Log P: -0.30393794
• Molar Refractivity: 90.541 cm^3
• Polarizability: 35.44496 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.61
• LOG S: -5.86
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3