9-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-3-oxa-9-azaspiro[5.5]undecane

• ChemBase ID: 858788
• Molecular Formular: C19H30N2OS
• Molecular Mass: 334.5193
• Monoisotopic Mass: 334.20788459
• SMILES: c1(cc(sc1)CN1CCC2(CC1)CCOCC2)CN1CCCC1
• Canonical SMILES: O1CCC2(CC1)CCN(CC2)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C19H30N2OS/c1-2-8-20(7-1)14-17-13-18(23-16-17)15-21-9-3-19(4-10-21)5-11-22-12-6-19/h13,16H,1-12,14-15H2
• InChIKey: ANCURUXORORQPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-3-oxa-9-azaspiro[5.5]undecane
• IUPAC Traditional name: 9-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-3-oxa-9-azaspiro[5.5]undecane
• Synonyms: 9-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}-3-oxa-9-azaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.25941
• LogD (pH = 7.4): -0.04498116
• Log P: 2.7896342
• Molar Refractivity: 98.2893 cm^3
• Polarizability: 38.156597 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.99
• LOG S: -2.33
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 4