4-(dimethyl-1,3-thiazole-4-carbonyl)-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase ID: 655505
• Molecular Formular: C16H22N2OS
• Molecular Mass: 290.42368
• Monoisotopic Mass: 290.14528433
• SMILES: c1(C(=O)N2C3CC4CC(C2)CC(C3)C4)nc(sc1C)C
• Canonical SMILES: O=C(c1nc(sc1C)C)N1CC2CC3CC1CC(C2)C3
• InChI: InChI=1S/C16H22N2OS/c1-9-15(17-10(2)20-9)16(19)18-8-13-4-11-3-12(5-13)7-14(18)6-11/h11-14H,3-8H2,1-2H3
• InChIKey: JDHHBYGADLVWEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethyl-1,3-thiazole-4-carbonyl)-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC Traditional name: 4-(dimethyl-1,3-thiazole-4-carbonyl)-4-azatricyclo[4.3.1.1^3,^8]undecane
• Synonyms: 4-[(2,5-dimethyl-1,3-thiazol-4-yl)carbonyl]-4-azatricyclo[4.3.1.1~3,8~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8858151
• LogD (pH = 7.4): 2.8858294
• Log P: 2.8858297
• Molar Refractivity: 80.3124 cm^3
• Polarizability: 30.715242 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.18
• LOG S: -3.18
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1