1-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-(pyridin-3-yl)ethane-1,2-dione

• ChemBase ID: 762864
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)C(=O)c2cnccc2)CC1
• Canonical SMILES: O=C(C(=O)c1cccnc1)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C16H19N3O3/c1-18-8-3-5-16(15(18)22)6-9-19(11-16)14(21)13(20)12-4-2-7-17-10-12/h2,4,7,10H,3,5-6,8-9,11H2,1H3
• InChIKey: XCEQKYZYHASJMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-(pyridin-3-yl)ethane-1,2-dione
• IUPAC Traditional name: 1-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-(pyridin-3-yl)ethane-1,2-dione
• Synonyms: 7-methyl-2-[oxo(pyridin-3-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.13826033
• LogD (pH = 7.4): -0.13490932
• Log P: -0.13486639
• Molar Refractivity: 80.3273 cm^3
• Polarizability: 30.736187 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.64
• LOG S: -2.16
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 2