(2R,6R)-4-[2-(methylsulfanyl)acetyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase ID: 866281
• Molecular Formular: C15H17NO4S
• Molecular Mass: 307.36478
• Monoisotopic Mass: 307.08782903
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CSC)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: CSCC(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C15H17NO4S/c1-21-7-13(17)16-6-11-10-4-2-3-5-12(10)20-9-15(11,8-16)14(18)19/h2-5,11H,6-9H2,1H3,(H,18,19)/t11-,15-/m1/s1
• InChIKey: FCLXUMJAQWIOCK-IAQYHMDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-4-[2-(methylsulfanyl)acetyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• IUPAC Traditional name: (2R,6R)-4-[2-(methylsulfanyl)acetyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• Synonyms: (3aR*,9bR*)-2-[(methylthio)acetyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9979467
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.56143945
• LogD (pH = 7.4): -2.2102327
• Log P: 0.95001364
• Molar Refractivity: 79.4106 cm^3
• Polarizability: 30.948837 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.16
• LOG S: -3.29
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3