4-[3-({1,9-dioxaspiro[5.5]undecan-4-yl}amino)propyl]-1,3-thiazol-2-amine

• ChemBase ID: 766562
• Molecular Formular: C15H25N3O2S
• Molecular Mass: 311.4429
• Monoisotopic Mass: 311.16674806
• SMILES: n1c(scc1CCCNC1CC2(OCC1)CCOCC2)N
• Canonical SMILES: Nc1scc(n1)CCCNC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C15H25N3O2S/c16-14-18-13(11-21-14)2-1-6-17-12-3-7-20-15(10-12)4-8-19-9-5-15/h11-12,17H,1-10H2,(H2,16,18)
• InChIKey: QZLUSCCSQZIVLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-({1,9-dioxaspiro[5.5]undecan-4-yl}amino)propyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(3-{1,9-dioxaspiro[5.5]undecan-4-ylamino}propyl)-1,3-thiazol-2-amine
• Synonyms: 4-[3-(1,9-dioxaspiro[5.5]undec-4-ylamino)propyl]-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.957554
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7914956
• LogD (pH = 7.4): -2.2301345
• Log P: 0.49899822
• Molar Refractivity: 84.4609 cm^3
• Polarizability: 32.728554 Å^3
• Polar Surface Area: 69.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.31
• LOG S: -2.48
• Polar Surface Area: 69.4 Å^2
• Rotatable Bonds: 5