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

• ChemBase ID: 842565
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: C12C(C(=O)N3CCCCCC3)[C@H]3O[C@]1(CN(C2=O)CCNC(=O)C)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CCNC(=O)C)O2)N1CCCCCC1
• InChI: InChI=1S/C19H27N3O4/c1-13(23)20-8-11-22-12-19-7-6-14(26-19)15(16(19)18(22)25)17(24)21-9-4-2-3-5-10-21/h6-7,14-16H,2-5,8-12H2,1H3,(H,20,23)/t14-,15?,16?,19-/m0/s1
• InChIKey: ROOQBIWOIGJLPE-QAVIERHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1R,7S)-6-(azepane-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-(azepane-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-(azepan-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): -0.8872643
• LogD (pH = 7.4): -0.8872639
• Log P: -0.8872639
• Molar Refractivity: 95.7037 cm^3
• Polarizability: 36.948418 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: 0.58
• LOG S: -1.99
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4