3-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 649530
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1c(c(c(cn1)C)OC)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C16H22N4O3/c1-10-8-18-12(11(2)13(10)23-3)9-20-14(21)16(19-15(20)22)4-6-17-7-5-16/h8,17H,4-7,9H2,1-3H3,(H,19,22)
• InChIKey: WYOAWQMZCFLWSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.283467
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.0577345
• LogD (pH = 7.4): -2.4741518
• Log P: -0.166615
• Molar Refractivity: 84.6181 cm^3
• Polarizability: 32.734097 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.89
• LOG S: -2.28
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3