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

• ChemBase ID: 578727
• Molecular Formular: C17H23NO3S2
• Molecular Mass: 353.49942
• Monoisotopic Mass: 353.1119356
• SMILES: [C@@H]1([C@@H](CN(C1)C1CSCCSC1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C1CSCCSC1
• InChI: InChI=1S/C17H23NO3S2/c1-21-14-4-2-3-12(7-14)15-8-18(9-16(15)17(19)20)13-10-22-5-6-23-11-13/h2-4,7,13,15-16H,5-6,8-11H2,1H3,(H,19,20)/t15-,16+/m0/s1
• InChIKey: VJPILBPNAVZNKF-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4249866
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4638653
• LogD (pH = 7.4): -0.4633473
• Log P: -0.46187142
• Molar Refractivity: 97.0042 cm^3
• Polarizability: 37.9671 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.52
• LOG S: -6.0
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4