(1R,5R)-6-(2-amino-6-methylpyrimidine-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase ID: 535987
• Molecular Formular: C15H24N6O3S
• Molecular Mass: 368.45446
• Monoisotopic Mass: 368.16305966
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3nc(nc(c3)C)N)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H24N6O3S/c1-10-6-13(18-15(16)17-10)14(22)21-8-11-4-5-12(21)9-20(7-11)25(23,24)19(2)3/h6,11-12H,4-5,7-9H2,1-3H3,(H2,16,17,18)/t11-,12+/m0/s1
• InChIKey: XWZDBOGAQKUIOZ-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(2-amino-6-methylpyrimidine-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC Traditional name: (1R,5R)-6-(2-amino-6-methylpyrimidine-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• Synonyms: (1R*,5R*)-6-[(2-amino-6-methyl-4-pyrimidinyl)carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.176704
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.1557461
• LogD (pH = 7.4): -1.1547674
• Log P: -1.154755
• Molar Refractivity: 94.7718 cm^3
• Polarizability: 36.34665 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.48
• LOG S: -1.93
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 1