N-(thiophen-3-ylmethyl)-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase ID: 704236
• Molecular Formular: C14H21NO2S
• Molecular Mass: 267.38704
• Monoisotopic Mass: 267.12929992
• SMILES: c1(cscc1)CNC1CC2(OCC1)CCOCC2
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)NCc1cscc1
• InChI: InChI=1S/C14H21NO2S/c1-5-17-14(3-6-16-7-4-14)9-13(1)15-10-12-2-8-18-11-12/h2,8,11,13,15H,1,3-7,9-10H2
• InChIKey: CEGRJLOOEYCSIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(thiophen-3-ylmethyl)-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC Traditional name: N-(thiophen-3-ylmethyl)-1,9-dioxaspiro[5.5]undecan-4-amine
• Synonyms: 1,9-dioxaspiro[5.5]undec-4-yl(3-thienylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0271688
• LogD (pH = 7.4): -1.0045248
• Log P: 1.1581775
• Molar Refractivity: 73.2524 cm^3
• Polarizability: 28.84827 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.71
• LOG S: -2.16
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3