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

• ChemBase ID: 823521
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: C12C(C(=O)N3CCC(CC3)C)[C@H]3O[C@]1(CN(C2=O)CCNC(=O)C)C=C3
• Canonical SMILES: CC1CCN(CC1)C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CCNC(=O)C)O2
• InChI: InChI=1S/C19H27N3O4/c1-12-4-8-21(9-5-12)17(24)15-14-3-6-19(26-14)11-22(18(25)16(15)19)10-7-20-13(2)23/h3,6,12,14-16H,4-5,7-11H2,1-2H3,(H,20,23)/t14-,15?,16?,19-/m0/s1
• InChIKey: PDACEHQGGQEOBT-QAVIERHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1R,7S)-6-(4-methylpiperidine-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-(4-methylpiperidine-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-[(4-methylpiperidin-1-yl)carbonyl]-1-oxo-1,6,7,7a-tetrahydro-3a,6-epoxyisoindol-2-yl}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.362816
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0448136
• LogD (pH = 7.4): -1.0448135
• Log P: -1.0448134
• Molar Refractivity: 95.6513 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: 0.51
• LOG S: -1.92
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4