8-(2,2-dimethylpropyl)-1-ethyl-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 430473
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)(C)C)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)CC(C)(C)C)CCCc1cccnc1
• InChI: InChI=1S/C22H34N4O2/c1-5-26-20(28)25(13-7-9-18-8-6-12-23-16-18)19(27)22(26)10-14-24(15-11-22)17-21(2,3)4/h6,8,12,16H,5,7,9-11,13-15,17H2,1-4H3
• InChIKey: FYDHKZNCSKUOBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,2-dimethylpropyl)-1-ethyl-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-(2,2-dimethylpropyl)-1-ethyl-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-(2,2-dimethylpropyl)-1-ethyl-3-[3-(3-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9729146
• LogD (pH = 7.4): 0.49177867
• Log P: 2.4712274
• Molar Refractivity: 111.033 cm^3
• Polarizability: 43.220383 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.23
• LOG S: -3.5
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 6