(1R,2R,6S,7S)-4-(2,3-dichlorobenzenesulfonyl)-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 350231
• Molecular Formular: C14H15Cl2NO3S
• Molecular Mass: 348.2448
• Monoisotopic Mass: 347.01496971
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)c1c(c(Cl)ccc1)Cl
• Canonical SMILES: Clc1c(Cl)cccc1S(=O)(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C14H15Cl2NO3S/c15-10-2-1-3-13(14(10)16)21(18,19)17-6-8-9(7-17)12-5-4-11(8)20-12/h1-3,8-9,11-12H,4-7H2/t8-,9+,11+,12-
• InChIKey: QLGJXNGWIBFYHO-CDJYRKNRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2672527
• LogD (pH = 7.4): 2.2672527
• Log P: 2.2672527
• Molar Refractivity: 81.1342 cm^3
• Polarizability: 32.766438 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.65
• LOG S: -4.0
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 1