N-{2-[(1R,7S)-6-(azocane-1-carbonyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]ethyl}acetamide

• ChemBase ID: 759356
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: C12C(C(=O)N3CCCCCCC3)[C@H]3O[C@]1(CN(C2=O)CCNC(=O)C)C=C3
• Canonical SMILES: CC(=O)NCCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C20H29N3O4/c1-14(24)21-9-12-23-13-20-8-7-15(27-20)16(17(20)19(23)26)18(25)22-10-5-3-2-4-6-11-22/h7-8,15-17H,2-6,9-13H2,1H3,(H,21,24)/t15-,16?,17?,20-/m0/s1
• InChIKey: FBFQJQKLARCNBD-QVUWHDNHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1R,7S)-6-(azocane-1-carbonyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-3-yl]ethyl}acetamide
• IUPAC Traditional name: N-{2-[(1R,7S)-6-(azocane-1-carbonyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-3-yl]ethyl}acetamide
• Synonyms: N-{2-[(3aR*,6S*)-7-(azocan-1-ylcarbonyl)-1-oxo-1,6,7,7a-tetrahydro-3a,6-epoxyisoindol-2-yl]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.362818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.44269565
• LogD (pH = 7.4): -0.44269523
• Log P: -0.44269523
• Molar Refractivity: 100.3047 cm^3
• Polarizability: 38.780525 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.15
• LOG S: -2.51
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4