(1S,5R)-6-(4-methyl-1,3-thiazole-5-carbonyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 467073
• Molecular Formular: C17H23N5OS
• Molecular Mass: 345.46242
• Monoisotopic Mass: 345.16233138
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4c(nc[nH]4)C)C[C@@H](C2)CC3)c(ncs1)C
• Canonical SMILES: Cc1nc[nH]c1CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1scnc1C
• InChI: InChI=1S/C17H23N5OS/c1-11-15(19-9-18-11)8-21-5-13-3-4-14(7-21)22(6-13)17(23)16-12(2)20-10-24-16/h9-10,13-14H,3-8H2,1-2H3,(H,18,19)/t13-,14+/m0/s1
• InChIKey: VONHMLAAWAEJNI-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(4-methyl-1,3-thiazole-5-carbonyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(4-methyl-1,3-thiazole-5-carbonyl)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5441723
• LogD (pH = 7.4): 0.03886318
• Log P: 0.26842073
• Molar Refractivity: 94.4217 cm^3
• Polarizability: 35.71878 Å^3
• Polar Surface Area: 65.12 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: -0.61
• LOG S: -2.5
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3