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

• ChemBase ID: 582278
• 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(CCCn1nccc1)C
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1cccnc1)O2)N(CCCn1cccn1)C
• InChI: InChI=1S/C22H25N5O3/c1-25(10-4-12-27-11-3-9-24-27)20(28)18-17-6-7-22(30-17)15-26(21(29)19(18)22)14-16-5-2-8-23-13-16/h2-3,5-9,11,13,17-19H,4,10,12,14-15H2,1H3/t17-,18?,19?,22-/m0/s1
• InChIKey: HYSHTZABLUMHAF-HXTDOEILSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.355898
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.48012882
• LogD (pH = 7.4): -0.40873146
• Log P: -0.40772012
• Molar Refractivity: 121.8806 cm^3
• Polarizability: 42.322617 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.18
• LOG S: -1.42
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 7