(1S,5R)-3-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 479206
• Molecular Formular: C17H26N4O3S
• Molecular Mass: 366.47834
• Monoisotopic Mass: 366.17256171
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1csc(n1)CN(C)C
• InChI: InChI=1S/C17H26N4O3S/c1-19(2)10-15-18-14(11-25-15)17(23)20-8-12-4-5-13(9-20)21(16(12)22)6-7-24-3/h11-13H,4-10H2,1-3H3/t12-,13+/m0/s1
• InChIKey: XWNCUXSAEMBRRK-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0
• Log P: -0.97
• LOG S: -2.35

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.73793596
• LogD (pH = 7.4): 0.014521513
• Log P: 0.04113881
• Molar Refractivity: 96.2241 cm^3
• Polarizability: 36.940075 Å^3
• Polar Surface Area: 65.98 Å^2