2-(1,3-thiazol-2-ylmethyl)-4-(3-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}piperidin-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 420679
• Molecular Formular: C28H34N4O3S
• Molecular Mass: 506.65956
• Monoisotopic Mass: 506.23516197
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2C3CC(C2)(CC(C3)(C)C)C)CCC1)Cc1nccs1
• Canonical SMILES: O=C(N1CC2(CC1CC(C2)(C)C)C)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1nccs1
• InChI: InChI=1S/C28H34N4O3S/c1-27(2)12-19-13-28(3,16-27)17-32(19)24(33)18-6-5-10-30(14-18)21-8-4-7-20-23(21)26(35)31(25(20)34)15-22-29-9-11-36-22/h4,7-9,11,18-19H,5-6,10,12-17H2,1-3H3
• InChIKey: AMLKVQDAOCNVJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-thiazol-2-ylmethyl)-4-(3-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}piperidin-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(1,3-thiazol-2-ylmethyl)-4-(3-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}piperidin-1-yl)isoindole-1,3-dione
• Synonyms: 2-(1,3-thiazol-2-ylmethyl)-4-{3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]-1-piperidinyl}-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5619805
• LogD (pH = 7.4): 3.562209
• Log P: 3.5622118
• Molar Refractivity: 140.2066 cm^3
• Polarizability: 52.998928 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.91
• LOG S: -6.39
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 4