N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 468878
• Molecular Formular: C16H26N4OS
• Molecular Mass: 322.46884
• Monoisotopic Mass: 322.18273247
• SMILES: N1(C(C(=O)NCc2nc(cs2)CC)CC2(C1)CCNCC2)C
• Canonical SMILES: CCc1csc(n1)CNC(=O)C1CC2(CN1C)CCNCC2
• InChI: InChI=1S/C16H26N4OS/c1-3-12-10-22-14(19-12)9-18-15(21)13-8-16(11-20(13)2)4-6-17-7-5-16/h10,13,17H,3-9,11H2,1-2H3,(H,18,21)
• InChIKey: KEYUOJNNXCEWMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC Traditional name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• Synonyms: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2767725
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.8282614
• LogD (pH = 7.4): -2.6441913
• Log P: 0.5940078
• Molar Refractivity: 88.5442 cm^3
• Polarizability: 34.770615 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.21
• LOG S: -2.58
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4