N-{4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecane-4-carbonyl]phenyl}-N-methylmethanesulfonamide

• ChemBase ID: 637563
• Molecular Formular: C19H26N2O3S
• Molecular Mass: 362.48634
• Monoisotopic Mass: 362.1664137
• SMILES: N1(C(=O)c2ccc(N(S(=O)(=O)C)C)cc2)C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• Canonical SMILES: CN(S(=O)(=O)C)c1ccc(cc1)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C19H26N2O3S/c1-20(25(2,23)24)16-9-7-15(8-10-16)19(22)21-11-17-13-3-4-14(6-5-13)18(17)12-21/h7-10,13-14,17-18H,3-6,11-12H2,1-2H3/t13-,14+,17-,18+
• InChIKey: FKGDPLLQMQZOAN-MHGIMSBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]phenyl}-N-methylmethanesulfonamide
• IUPAC Traditional name: N-{4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]phenyl}-N-methylmethanesulfonamide
• Synonyms: N-{4-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-ylcarbonyl]phenyl}-N-methylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5395201
• LogD (pH = 7.4): 1.5395204
• Log P: 1.5395204
• Molar Refractivity: 97.6887 cm^3
• Polarizability: 38.38969 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.95
• LOG S: -3.51
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2