(1R,2S,6R,7S)-4-[1-(benzenesulfonyl)cyclopropanecarbonyl]-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 614451
• Molecular Formular: C20H25NO3S
• Molecular Mass: 359.4824
• Monoisotopic Mass: 359.15551467
• SMILES: C1(S(=O)(=O)c2ccccc2)(C(=O)N2C[C@H]3[C@@H](C2)[C@H]2CC[C@@H]3CC2)CC1
• Canonical SMILES: O=C(C1(CC1)S(=O)(=O)c1ccccc1)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C20H25NO3S/c22-19(20(10-11-20)25(23,24)16-4-2-1-3-5-16)21-12-17-14-6-7-15(9-8-14)18(17)13-21/h1-5,14-15,17-18H,6-13H2/t14-,15+,17-,18+
• InChIKey: OIBPQWGZMLPPSB-LVYXFOGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6R,7S)-4-[1-(benzenesulfonyl)cyclopropanecarbonyl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (1R,2S,6R,7S)-4-[1-(benzenesulfonyl)cyclopropanecarbonyl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (1R*,2R*,6S*,7S*)-4-{[1-(phenylsulfonyl)cyclopropyl]carbonyl}-4-azatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7536933
• LogD (pH = 7.4): 2.7536933
• Log P: 2.7536933
• Molar Refractivity: 95.9428 cm^3
• Polarizability: 38.545406 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.58
• LOG S: -4.02
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3