3,7-dimethyl-11-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-3,7,11-triazaspiro[5.6]dodecane

• ChemBase ID: 407846
• Molecular Formular: C19H32N4OS
• Molecular Mass: 364.54858
• Monoisotopic Mass: 364.22968266
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C19H32N4OS/c1-14(2)17-20-15(3)16(25-17)18(24)23-10-6-9-22(5)19(13-23)7-11-21(4)12-8-19/h14H,6-13H2,1-5H3
• InChIKey: NYAJQVHWKNEKEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyl-11-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-3,7,11-triazaspiro[5.6]dodecane
• IUPAC Traditional name: 11-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• Synonyms: 11-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.7676318
• LogD (pH = 7.4): -0.23585907
• Log P: 1.4180816
• Molar Refractivity: 104.4121 cm^3
• Polarizability: 40.010628 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.9
• LOG S: -3.48
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 2