2,4-dimethyl-N-{1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl}-1,3-thiazole-5-carboxamide

• ChemBase ID: 429370
• Molecular Formular: C21H26N4OS
• Molecular Mass: 382.52234
• Monoisotopic Mass: 382.18273247
• SMILES: C12(C(C3CN(C1)CCN(C2)C3)NC(=O)c1c(nc(s1)C)C)c1ccccc1
• Canonical SMILES: Cc1nc(c(s1)C(=O)NC1C2CN3CC1(CN(C2)CC3)c1ccccc1)C
• InChI: InChI=1S/C21H26N4OS/c1-14-18(27-15(2)22-14)20(26)23-19-16-10-24-8-9-25(11-16)13-21(19,12-24)17-6-4-3-5-7-17/h3-7,16,19H,8-13H2,1-2H3,(H,23,26)
• InChIKey: XUEJVFUPKGXCJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-N-{1-phenyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-yl}-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2,4-dimethyl-N-{1-phenyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-yl}-1,3-thiazole-5-carboxamide
• Synonyms: 2,4-dimethyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.1~3,8~]undec-9-yl)-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.04691
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5903218
• LogD (pH = 7.4): 0.18293357
• Log P: 1.3042661
• Molar Refractivity: 107.6187 cm^3
• Polarizability: 41.505733 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.46
• LOG S: -3.24
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3