(1R,7S)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase ID: 618670
• Molecular Formular: C22H25N5O3
• Molecular Mass: 407.4656
• Monoisotopic Mass: 407.19573969
• SMILES: C12C([C@H]3O[C@]1(CN(C2=O)Cc1cnccc1)C=C3)C(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1cccnc1)O2)C
• InChI: InChI=1S/C22H25N5O3/c1-25(9-6-16-11-24-26(2)12-16)20(28)18-17-5-7-22(30-17)14-27(21(29)19(18)22)13-15-4-3-8-23-10-15/h3-5,7-8,10-12,17-19H,6,9,13-14H2,1-2H3/t17-,18?,19?,22-/m0/s1
• InChIKey: JHQDPCRATBDMGB-HXTDOEILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7S)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC Traditional name: (1R,7S)-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• Synonyms: (3aR*,6S*)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1-oxo-2-(pyridin-3-ylmethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.355572
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.3286409
• LogD (pH = 7.4): -0.2572773
• Log P: -0.25626642
• Molar Refractivity: 122.2938 cm^3
• Polarizability: 42.242535 Å^3
• Polar Surface Area: 80.56 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: -0.15
• LOG S: -1.46
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 6