(1R,5R)-N,N-dimethyl-6-[2-(thiophene-2-sulfonamido)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 620613
• Molecular Formular: C16H24N4O4S2
• Molecular Mass: 400.51616
• Monoisotopic Mass: 400.12389727
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N1[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C16H24N4O4S2/c1-18(2)16(22)19-9-12-5-6-13(11-19)20(10-12)14(21)8-17-26(23,24)15-4-3-7-25-15/h3-4,7,12-13,17H,5-6,8-11H2,1-2H3/t12-,13+/m0/s1
• InChIKey: RZZHRARAWDIDDF-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-N,N-dimethyl-6-[2-(thiophene-2-sulfonamido)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-N,N-dimethyl-6-[2-(thiophene-2-sulfonamido)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-N,N-dimethyl-6-[N-(2-thienylsulfonyl)glycyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.771162
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3745164
• LogD (pH = 7.4): -0.39030236
• Log P: -0.37430993
• Molar Refractivity: 97.6913 cm^3
• Polarizability: 38.636147 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.79
• LOG S: -2.79
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 3