(1R,6S)-6-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindole-2-carbonyl]-N-butylcyclohex-3-ene-1-carboxamide

• ChemBase ID: 865636
• Molecular Formular: C20H32N2O4
• Molecular Mass: 364.47908
• Monoisotopic Mass: 364.23620751
• SMILES: N1(C(=O)[C@@H]2[C@H](C(=O)NCCCC)CC=CC2)C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• Canonical SMILES: CCCCNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C20H32N2O4/c1-2-3-8-21-19(25)15-6-4-5-7-16(15)20(26)22-11-13-9-17(23)18(24)10-14(13)12-22/h4-5,13-18,23-24H,2-3,6-12H2,1H3,(H,21,25)/t13-,14+,15-,16+,17+,18-/m1/s1
• InChIKey: DHAICENKBVIAFL-BQULAQKPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,6S)-6-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindole-2-carbonyl]-N-butylcyclohex-3-ene-1-carboxamide
• IUPAC Traditional name: (1R,6S)-6-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindole-2-carbonyl]-N-butylcyclohex-3-ene-1-carboxamide
• Synonyms: (1R*,6S*)-N-butyl-6-{[(3aR*,5R*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]carbonyl}-3-cyclohexene-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.890844
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.23155132
• LogD (pH = 7.4): 0.23155358
• Log P: 0.23155376
• Molar Refractivity: 100.3255 cm^3
• Polarizability: 38.8201 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.43
• LOG S: -2.23
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 5