(1R,2R,6S,7S)-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 736489
• Molecular Formular: C16H18N2O3S2
• Molecular Mass: 350.45572
• Monoisotopic Mass: 350.07588445
• SMILES: S(=O)(=O)(N1C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1)c1cc2sc(nc2cc1)C
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)S(=O)(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C16H18N2O3S2/c1-9-17-13-3-2-10(6-16(13)22-9)23(19,20)18-7-11-12(8-18)15-5-4-14(11)21-15/h2-3,6,11-12,14-15H,4-5,7-8H2,1H3/t11-,12+,14+,15-
• InChIKey: BEIWKWKYLZVURF-IKARSPCKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-(2-methyl-1,3-benzothiazol-6-ylsulfonyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3221434
• LogD (pH = 7.4): 1.32245
• Log P: 1.3224539
• Molar Refractivity: 87.036 cm^3
• Polarizability: 35.927505 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.64
• LOG S: -3.16
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 1