4-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 864870
• Molecular Formular: C18H29N5O2S
• Molecular Mass: 379.52016
• Monoisotopic Mass: 379.20419619
• SMILES: N1(C(=O)CCc2nc(sc2)N)CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)CCc1csc(n1)N
• InChI: InChI=1S/C18H29N5O2S/c1-3-22-9-8-18(7-6-16(22)25)13-23(11-10-21(18)2)15(24)5-4-14-12-26-17(19)20-14/h12H,3-11,13H2,1-2H3,(H2,19,20)
• InChIKey: YGHSHUFVCLSOJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.89
• LOG S: -2.73
• Polar Surface Area: 82.77 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 102.95 cm^3
• Polarizability: 39.38757 Å^3
• Polar Surface Area: 82.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.73421
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4891589
• LogD (pH = 7.4): -0.70932126
• Log P: -0.19603004