9-(2-hydroxyethyl)-1-methyl-4-[4-(trifluoromethyl)pyridin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 592044
• Molecular Formular: C18H25F3N4O2
• Molecular Mass: 386.4119096
• Monoisotopic Mass: 386.19296072
• SMILES: N1(c2cc(C(F)(F)F)ccn2)CC2(N(CC1)C)CCN(C(=O)CC2)CCO
• Canonical SMILES: OCCN1CCC2(CCC1=O)CN(CCN2C)c1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H25F3N4O2/c1-23-8-9-25(15-12-14(3-6-22-15)18(19,20)21)13-17(23)4-2-16(27)24(7-5-17)10-11-26/h3,6,12,26H,2,4-5,7-11,13H2,1H3
• InChIKey: JCRPVWHYUZEFJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-hydroxyethyl)-1-methyl-4-[4-(trifluoromethyl)pyridin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 9-(2-hydroxyethyl)-1-methyl-4-[4-(trifluoromethyl)pyridin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 9-(2-hydroxyethyl)-1-methyl-4-[4-(trifluoromethyl)pyridin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574261
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7082851
• LogD (pH = 7.4): 0.14897668
• Log P: 1.0089781
• Molar Refractivity: 96.5701 cm^3
• Polarizability: 35.713497 Å^3
• Polar Surface Area: 59.91 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: 1.81
• LOG S: -3.56
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 4