(3S,4R)-1-(1,4-dithiepan-6-yl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 678286
• Molecular Formular: C17H23NO2S2
• Molecular Mass: 337.50002
• Monoisotopic Mass: 337.11702098
• SMILES: [C@@H]1([C@@H](CN(C1)C1CSCCSC1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)C1CSCCSC1
• InChI: InChI=1S/C17H23NO2S2/c1-12-4-2-3-5-14(12)15-8-18(9-16(15)17(19)20)13-10-21-6-7-22-11-13/h2-5,13,15-16H,6-11H2,1H3,(H,19,20)/t15-,16+/m0/s1
• InChIKey: WXOAZXWCUCJIFH-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(1,4-dithiepan-6-yl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(1,4-dithiepan-6-yl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(1,4-dithiepan-6-yl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6921873
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20449692
• LogD (pH = 7.4): 0.2090502
• Log P: 0.20951635
• Molar Refractivity: 95.5822 cm^3
• Polarizability: 37.20932 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: 3.07
• LOG S: -6.35
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3