(1R,5R)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 357989
• Molecular Formular: C17H23N5OS
• Molecular Mass: 345.46242
• Monoisotopic Mass: 345.16233138
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(Cc3cc4c(nsn4)cc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)nsn2)N(C)C
• InChI: InChI=1S/C17H23N5OS/c1-20(2)17(23)22-10-13-3-5-14(11-22)21(9-13)8-12-4-6-15-16(7-12)19-24-18-15/h4,6-7,13-14H,3,5,8-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: IXKBPHUBHIGDDI-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.06199172
• LogD (pH = 7.4): 1.5237712
• Log P: 1.8161783
• Molar Refractivity: 95.6959 cm^3
• Polarizability: 37.459248 Å^3
• Polar Surface Area: 52.57 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: 2.13
• LOG S: -3.54
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2