(1R,7S)-3-(pyridin-3-ylmethyl)-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase ID: 409444
• Molecular Formular: C19H21N3O3S
• Molecular Mass: 371.45334
• Monoisotopic Mass: 371.13036255
• SMILES: C12C(C(=O)N3CCSCC3)[C@H]3O[C@]1(CN(C2=O)Cc1cnccc1)C=C3
• Canonical SMILES: O=C1N(Cc2cccnc2)C[C@]23C1C([C@@H](O3)C=C2)C(=O)N1CCSCC1
• InChI: InChI=1S/C19H21N3O3S/c23-17(21-6-8-26-9-7-21)15-14-3-4-19(25-14)12-22(18(24)16(15)19)11-13-2-1-5-20-10-13/h1-5,10,14-16H,6-9,11-12H2/t14-,15?,16?,19-/m0/s1
• InChIKey: MCHDNHMWNFXZCX-QAVIERHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7S)-3-(pyridin-3-ylmethyl)-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC Traditional name: (1R,7S)-3-(pyridin-3-ylmethyl)-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• Synonyms: (3aR*,6S*)-2-(pyridin-3-ylmethyl)-7-(thiomorpholin-4-ylcarbonyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.34955
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.40837458
• LogD (pH = 7.4): -0.33711165
• Log P: -0.336102
• Molar Refractivity: 99.3829 cm^3
• Polarizability: 38.254547 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.52
• LOG S: -0.91
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3