3-{[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]formamido}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 193612
• Molecular Formular: C18H25N3O7S
• Molecular Mass: 427.472
• Monoisotopic Mass: 427.14132116
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)NCCC(=O)Nc1nccs1)OC(O2)(C)C
• Canonical SMILES: O=C(Nc1nccs1)CCNC(=O)[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C
• InChI: InChI=1S/C18H25N3O7S/c1-17(2)25-10-11(26-17)13-15(28-18(3,4)27-13)24-12(10)14(23)19-6-5-9(22)21-16-20-7-8-29-16/h7-8,10-13,15H,5-6H2,1-4H3,(H,19,23)(H,20,21,22)/t10-,11+,12+,13-,15-/m1/s1
• InChIKey: QBKNZJCSBINFFI-NLRWUALESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-8-yl]formamido}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-{[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-8-yl]formamido}-N-(1,3-thiazol-2-yl)propanamide

Database IDs

• PubChem SID: 164249522
• PubChem CID: 16398145

CALCULATED PROPERTIES

• Acid pKa: 10.768699
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.70165545
• LogD (pH = 7.4): 0.7014822
• Log P: 0.7016587
• Molar Refractivity: 100.6667 cm^3
• Polarizability: 39.7007 Å^3
• Polar Surface Area: 117.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds