2-(2-methyl-1,3-thiazol-4-yl)-1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]ethan-1-one

• ChemBase ID: 528481
• Molecular Formular: C14H21N3OS
• Molecular Mass: 279.40104
• Monoisotopic Mass: 279.14053331
• SMILES: N1(C(=O)Cc2nc(sc2)C)C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C14H21N3OS/c1-10-15-11(9-19-10)7-14(18)17-6-5-12-3-4-13(8-17)16(12)2/h9,12-13H,3-8H2,1-2H3/t12-,13+/m0/s1
• InChIKey: WRICOGZHUIPULW-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1,3-thiazol-4-yl)-1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-methyl-1,3-thiazol-4-yl)-1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]ethanone
• Synonyms: (1R*,6S*)-9-methyl-3-[(2-methyl-1,3-thiazol-4-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.2755237
• LogD (pH = 7.4): -0.6226325
• Log P: 0.8515224
• Molar Refractivity: 76.0552 cm^3
• Polarizability: 29.567371 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.02
• LOG S: -2.11
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2