N-(2-methylpropyl)-3-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decane-4-sulfonyl]benzamide

• ChemBase ID: 316532
• Molecular Formular: C19H26N2O4S
• Molecular Mass: 378.48574
• Monoisotopic Mass: 378.16132832
• SMILES: S(=O)(=O)(N1C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1)c1cc(C(=O)NCC(C)C)ccc1
• Canonical SMILES: CC(CNC(=O)c1cccc(c1)S(=O)(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)C
• InChI: InChI=1S/C19H26N2O4S/c1-12(2)9-20-19(22)13-4-3-5-14(8-13)26(23,24)21-10-15-16(11-21)18-7-6-17(15)25-18/h3-5,8,12,15-18H,6-7,9-11H2,1-2H3,(H,20,22)/t15-,16+,17+,18-
• InChIKey: FGAAFYIYUCETPK-FZDBZEDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-3-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-sulfonyl]benzamide
• IUPAC Traditional name: N-(2-methylpropyl)-3-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-sulfonyl]benzamide
• Synonyms: N-isobutyl-3-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylsulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.008356
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3777826
• LogD (pH = 7.4): 1.3777827
• Log P: 1.3777828
• Molar Refractivity: 99.2439 cm^3
• Polarizability: 39.076817 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.91
• LOG S: -3.59
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4