(1R,7S)-3-(3-methylbutyl)-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase ID: 439394
• Molecular Formular: C18H26N2O3S
• Molecular Mass: 350.47564
• Monoisotopic Mass: 350.1664137
• SMILES: C12C(C(=O)N3CCSCC3)[C@H]3O[C@]1(CN(C2=O)CCC(C)C)C=C3
• Canonical SMILES: CC(CCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCSCC1)C
• InChI: InChI=1S/C18H26N2O3S/c1-12(2)4-6-20-11-18-5-3-13(23-18)14(15(18)17(20)22)16(21)19-7-9-24-10-8-19/h3,5,12-15H,4,6-11H2,1-2H3/t13-,14?,15?,18-/m0/s1
• InChIKey: IXXBZJCEMMRPHN-HKLFFYFNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7S)-3-(3-methylbutyl)-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC Traditional name: (1R,7S)-3-(3-methylbutyl)-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• Synonyms: (3aR*,6S*)-2-(3-methylbutyl)-7-(thiomorpholin-4-ylcarbonyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.379509
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7680153
• LogD (pH = 7.4): 0.7680154
• Log P: 0.7680154
• Molar Refractivity: 95.3494 cm^3
• Polarizability: 36.920647 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.25
• LOG S: -3.22
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4