2-{4-[(1R,7S)-3-tert-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazin-1-yl}acetamide

• ChemBase ID: 580462
• Molecular Formular: C19H28N4O4
• Molecular Mass: 376.45002
• Monoisotopic Mass: 376.2110554
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N1CCN(CC(=O)N)CC1)C=C3)C(C)(C)C
• Canonical SMILES: NC(=O)CN1CCN(CC1)C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)C(C)(C)C)O2
• InChI: InChI=1S/C19H28N4O4/c1-18(2,3)23-11-19-5-4-12(27-19)14(15(19)17(23)26)16(25)22-8-6-21(7-9-22)10-13(20)24/h4-5,12,14-15H,6-11H2,1-3H3,(H2,20,24)/t12-,14?,15?,19-/m0/s1
• InChIKey: MEAFXYYDRJIFJK-QIBHSBDWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(1R,7S)-3-tert-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carbonyl]piperazin-1-yl}acetamide
• IUPAC Traditional name: 2-{4-[(1R,7S)-3-tert-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carbonyl]piperazin-1-yl}acetamide
• Synonyms: 2-(4-{[(3aR*,6S*)-2-tert-butyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindol-7-yl]carbonyl}piperazin-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.649506
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8744726
• LogD (pH = 7.4): -1.6360128
• Log P: -1.6319416
• Molar Refractivity: 99.3296 cm^3
• Polarizability: 38.477913 Å^3
• Polar Surface Area: 96.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.12
• LOG S: -0.85
• Polar Surface Area: 96.18 Å^2
• Rotatable Bonds: 4