(1R,4S)-1,7,7-trimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide

• ChemBase ID: 490422
• Molecular Formular: C16H23N3O3S2
• Molecular Mass: 369.50212
• Monoisotopic Mass: 369.11808361
• SMILES: [C@]12(C(=O)O[C@@](C1(C)C)(CC2)C)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)[C@@]12CC[C@](C2(C)C)(OC1=O)C
• InChI: InChI=1S/C16H23N3O3S2/c1-10-18-19-13(24-10)23-9-5-8-17-11(20)16-7-6-15(4,14(16,2)3)22-12(16)21/h5-9H2,1-4H3,(H,17,20)/t15-,16+/m1/s1
• InChIKey: UBEDKIAUHCSBGZ-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S)-1,7,7-trimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• IUPAC Traditional name: (1R,4S)-1,7,7-trimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• Synonyms: (1R,4S)-1,7,7-trimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.719069
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8798093
• LogD (pH = 7.4): 1.8798116
• Log P: 1.8798118
• Molar Refractivity: 94.8749 cm^3
• Polarizability: 36.631874 Å^3
• Polar Surface Area: 81.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.25
• LOG S: -2.96
• Polar Surface Area: 81.18 Å^2
• Rotatable Bonds: 6