(1R,5R)-N,N-dimethyl-6-[(1-methyl-1H-indol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase ID: 553847
• Molecular Formular: C19H28N4O2S
• Molecular Mass: 376.51622
• Monoisotopic Mass: 376.19329716
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3n(c4c(c3)cccc4)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Cn1c(CN2C[C@H]3CC[C@@H]2CN(C3)S(=O)(=O)N(C)C)cc2c1cccc2
• InChI: InChI=1S/C19H28N4O2S/c1-20(2)26(24,25)23-12-15-8-9-17(14-23)22(11-15)13-18-10-16-6-4-5-7-19(16)21(18)3/h4-7,10,15,17H,8-9,11-14H2,1-3H3/t15-,17-/m1/s1
• InChIKey: XKAJWFAANLLRQW-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-N,N-dimethyl-6-[(1-methyl-1H-indol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC Traditional name: (1R,5R)-N,N-dimethyl-6-[(1-methylindol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• Synonyms: (1R*,5R*)-N,N-dimethyl-6-[(1-methyl-1H-indol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7966631
• LogD (pH = 7.4): 0.8768028
• Log P: 1.2875184
• Molar Refractivity: 104.7732 cm^3
• Polarizability: 42.61005 Å^3
• Polar Surface Area: 48.79 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: 1.06
• LOG S: -1.84
• Polar Surface Area: 48.79 Å^2
• Rotatable Bonds: 2