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

• ChemBase ID: 853828
• Molecular Formular: C21H21N3O3S
• Molecular Mass: 395.47474
• Monoisotopic Mass: 395.13036255
• SMILES: C12C(C(=O)N(Cc3cscc3)C)[C@H]3O[C@]1(CN(C2=O)Cc1cnccc1)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1cccnc1)O2)N(Cc1cscc1)C
• InChI: InChI=1S/C21H21N3O3S/c1-23(10-15-5-8-28-12-15)19(25)17-16-4-6-21(27-16)13-24(20(26)18(17)21)11-14-3-2-7-22-9-14/h2-9,12,16-18H,10-11,13H2,1H3/t16-,17?,18?,21-/m0/s1
• InChIKey: NOWCSQLFPMPGPT-RJPLPAITSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.349897
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7353818
• LogD (pH = 7.4): 0.8066447
• Log P: 0.80765426
• Molar Refractivity: 105.7412 cm^3
• Polarizability: 40.483658 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.16
• LOG S: -1.99
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5