(1R,7S)-3-(2-ethylbutyl)-6-(3-oxopiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase ID: 372648
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: C12C(C(=O)N3CC(=O)NCC3)[C@H]3O[C@]1(CN(C2=O)CC(CC)CC)C=C3
• Canonical SMILES: CCC(CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCNC(=O)C1)CC
• InChI: InChI=1S/C19H27N3O4/c1-3-12(4-2)9-22-11-19-6-5-13(26-19)15(16(19)18(22)25)17(24)21-8-7-20-14(23)10-21/h5-6,12-13,15-16H,3-4,7-11H2,1-2H3,(H,20,23)/t13-,15?,16?,19-/m0/s1
• InChIKey: OBFMYNXCPFIINW-FGAHCWIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7S)-3-(2-ethylbutyl)-6-(3-oxopiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC Traditional name: (1R,7S)-3-(2-ethylbutyl)-6-(3-oxopiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• Synonyms: (3aR*,6S*)-2-(2-ethylbutyl)-7-[(3-oxopiperazin-1-yl)carbonyl]-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.811657
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.34742922
• LogD (pH = 7.4): -0.3474293
• Log P: -0.34742916
• Molar Refractivity: 95.3478 cm^3
• Polarizability: 36.948418 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.33
• LOG S: -1.92
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5