N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase ID: 430830
• Molecular Formular: C17H26N2O2S
• Molecular Mass: 322.46554
• Monoisotopic Mass: 322.17149908
• SMILES: n1c(sc2c1CCC2)CCNC1CC2(OCC1)CCOCC2
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C17H26N2O2S/c1-2-14-15(3-1)22-16(19-14)4-8-18-13-5-9-21-17(12-13)6-10-20-11-7-17/h13,18H,1-12H2
• InChIKey: FOUCSLKHMAPFLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC Traditional name: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1,9-dioxaspiro[5.5]undecan-4-amine
• Synonyms: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8581623
• LogD (pH = 7.4): -1.1353254
• Log P: 1.3607484
• Molar Refractivity: 87.7769 cm^3
• Polarizability: 34.37808 Å^3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -3.23
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 4