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

• ChemBase ID: 514627
• Molecular Formular: C20H31N3O4
• Molecular Mass: 377.47784
• Monoisotopic Mass: 377.23145649
• SMILES: C12C(C(=O)N3CCN(CCC3)CC)[C@H]3O[C@]1(CN(C2=O)CCOCC)C=C3
• Canonical SMILES: CCOCCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCCN(CC1)CC
• InChI: InChI=1S/C20H31N3O4/c1-3-21-8-5-9-22(11-10-21)18(24)16-15-6-7-20(27-15)14-23(12-13-26-4-2)19(25)17(16)20/h6-7,15-17H,3-5,8-14H2,1-2H3/t15-,16?,17?,20-/m0/s1
• InChIKey: HETBPMMBQLMSNW-QVUWHDNHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.365725
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.2775064
• LogD (pH = 7.4): -1.5034033
• Log P: -0.63034177
• Molar Refractivity: 103.0233 cm^3
• Polarizability: 39.771202 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.33
• LOG S: -2.08
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 6