N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-3-azaspiro[5.5]undecan-9-amine

• ChemBase ID: 407557
• Molecular Formular: C18H25N5S
• Molecular Mass: 343.4896
• Monoisotopic Mass: 343.18306683
• SMILES: c1(nc(cs1)CNC1CCC2(CC1)CCNCC2)c1nccnc1
• Canonical SMILES: N1CCC2(CC1)CCC(CC2)NCc1csc(n1)c1nccnc1
• InChI: InChI=1S/C18H25N5S/c1-3-18(5-7-19-8-6-18)4-2-14(1)22-11-15-13-24-17(23-15)16-12-20-9-10-21-16/h9-10,12-14,19,22H,1-8,11H2
• InChIKey: RPHGJEGCIOENOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-3-azaspiro[5.5]undecan-9-amine
• IUPAC Traditional name: N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-3-azaspiro[5.5]undecan-9-amine
• Synonyms: N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-3-azaspiro[5.5]undecan-9-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.6230087
• LogD (pH = 7.4): -2.5214267
• Log P: 1.4935275
• Molar Refractivity: 105.6761 cm^3
• Polarizability: 38.45849 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.56
• LOG S: -2.88
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4