(1R,5R)-N,N-dimethyl-6-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase ID: 843431
• Molecular Formular: C16H24N4O4S
• Molecular Mass: 368.45116
• Monoisotopic Mass: 368.15182627
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Cn3c(=O)cccc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)Cn1ccccc1=O
• InChI: InChI=1S/C16H24N4O4S/c1-17(2)25(23,24)19-9-13-6-7-14(11-19)20(10-13)16(22)12-18-8-4-3-5-15(18)21/h3-5,8,13-14H,6-7,9-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: HJIWSYSCHOENNQ-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-N,N-dimethyl-6-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC Traditional name: (1R,5R)-N,N-dimethyl-6-[2-(2-oxopyridin-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• Synonyms: (1R*,5R*)-N,N-dimethyl-6-[(2-oxo-1(2H)-pyridinyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.245247
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.510634
• LogD (pH = 7.4): -1.5106326
• Log P: -1.5106326
• Molar Refractivity: 94.954 cm^3
• Polarizability: 36.86745 Å^3
• Polar Surface Area: 81.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.58
• LOG S: -1.85
• Polar Surface Area: 82.93 Å^2
• Rotatable Bonds: 2