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

• ChemBase ID: 481678
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: C12C(C(=O)N3CCN(CCC3)C)[C@H]3O[C@]1(CN(C2=O)CCC(C)C)C=C3
• Canonical SMILES: CC(CCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCCN(CC1)C)C
• InChI: InChI=1S/C20H31N3O3/c1-14(2)6-10-23-13-20-7-5-15(26-20)16(17(20)19(23)25)18(24)22-9-4-8-21(3)11-12-22/h5,7,14-17H,4,6,8-13H2,1-3H3/t15-,16?,17?,20-/m0/s1
• InChIKey: FLFHFBSBAGJIFF-QVUWHDNHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.379944
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.09798
• LogD (pH = 7.4): -0.34115037
• Log P: 0.31393597
• Molar Refractivity: 100.9048 cm^3
• Polarizability: 39.057144 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.19
• LOG S: -2.97
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4