2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido

• ChemBase ID: 588756
• Molecular Formular: C16H22N2O3S2
• Molecular Mass: 354.48748
• Monoisotopic Mass: 354.10718457
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C16H22N2O3S2/c19-15(8-17-23(20,21)16-2-1-7-22-16)18-9-13-11-3-4-12(6-5-11)14(13)10-18/h1-2,7,11-14,17H,3-6,8-10H2/t11-,12+,13-,14+
• InChIKey: NWGUEWLEUMCINZ-KPWCQOOUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido
• IUPAC Traditional name: 2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-2-oxo-S-(thiophen-2-yl)ethanesulfonamido
• Synonyms: N-{2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-yl]-2-oxoethyl}-2-thiophenesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.771162
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5390443
• LogD (pH = 7.4): 1.5232579
• Log P: 1.5392503
• Molar Refractivity: 88.2575 cm^3
• Polarizability: 35.476395 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.62
• LOG S: -4.02
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3