2-[2-(dimethylamino)ethyl]-8-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 667186
• Molecular Formular: C21H31N3O2S
• Molecular Mass: 389.55474
• Monoisotopic Mass: 389.21369825
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1scc(C#CCO)c1)CCC2)CCN(C)C
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCCC2(C1)CCC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C21H31N3O2S/c1-22(2)10-11-24-17-21(8-6-20(24)26)7-4-9-23(16-21)14-19-13-18(15-27-19)5-3-12-25/h13,15,25H,4,6-12,14,16-17H2,1-2H3
• InChIKey: BPEPWJGJOGWGNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(dimethylamino)ethyl]-8-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-(dimethylamino)ethyl]-8-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-(dimethylamino)ethyl]-8-{[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.091497
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.2496657
• LogD (pH = 7.4): -0.77450824
• Log P: 1.5931135
• Molar Refractivity: 108.9656 cm^3
• Polarizability: 42.599888 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.82
• LOG S: -3.59
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 7