3-(2-amino-1,3-thiazol-4-yl)-1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}propan-1-one

• ChemBase ID: 839198
• Molecular Formular: C16H27N5OS
• Molecular Mass: 337.48348
• Monoisotopic Mass: 337.19363151
• SMILES: N1(C(=O)CCc2nc(sc2)N)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)CCc1csc(n1)N
• InChI: InChI=1S/C16H27N5OS/c1-19-7-5-16(6-8-19)12-21(10-9-20(16)2)14(22)4-3-13-11-23-15(17)18-13/h11H,3-10,12H2,1-2H3,(H2,17,18)
• InChIKey: GXHZRBJXIGEDGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}propan-1-one
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}propan-1-one
• Synonyms: 4-[3-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)-3-oxopropyl]-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73421
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.134222
• LogD (pH = 7.4): -1.7449394
• Log P: -0.1183005
• Molar Refractivity: 93.9313 cm^3
• Polarizability: 35.992966 Å^3
• Polar Surface Area: 65.7 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: 0.95
• LOG S: -2.47
• Polar Surface Area: 65.7 Å^2
• Rotatable Bonds: 3