1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(dimethyl-1,3-thiazol-5-yl)ethan-1-one

• ChemBase ID: 843725
• Molecular Formular: C18H27N3OS
• Molecular Mass: 333.49148
• Monoisotopic Mass: 333.1874835
• SMILES: c1(CC(=O)N2C[C@@H]3N(CC4CC4)C[C@H](C2)CC3)sc(nc1C)C
• Canonical SMILES: Cc1sc(c(n1)C)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C18H27N3OS/c1-12-17(23-13(2)19-12)7-18(22)21-10-15-5-6-16(11-21)20(9-15)8-14-3-4-14/h14-16H,3-11H2,1-2H3/t15-,16-/m1/s1
• InChIKey: INUNJSIMLWBTME-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(dimethyl-1,3-thiazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(dimethyl-1,3-thiazol-5-yl)ethanone
• Synonyms: (1R*,5R*)-6-(cyclopropylmethyl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.7892281
• LogD (pH = 7.4): -0.28847298
• Log P: 1.4948537
• Molar Refractivity: 92.8194 cm^3
• Polarizability: 36.113777 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.38
• LOG S: -3.66
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4