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

• ChemBase ID: 706458
• Molecular Formular: C23H36N4O2
• Molecular Mass: 400.55754
• Monoisotopic Mass: 400.28382641
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)C)CC(C)C)CCCc1cnccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)CC(C)C)CCCc1cccnc1)C
• InChI: InChI=1S/C23H36N4O2/c1-18(2)16-25-13-9-23(10-14-25)21(28)26(22(29)27(23)17-19(3)4)12-6-8-20-7-5-11-24-15-20/h5,7,11,15,18-19H,6,8-10,12-14,16-17H2,1-4H3
• InChIKey: WHUNEVFALVMMOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8-bis(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1,8-bis(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1,8-diisobutyl-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): -0.4984475
• LogD (pH = 7.4): 0.87291974
• Log P: 2.980722
• Molar Refractivity: 115.6305 cm^3
• Polarizability: 45.061874 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.93
• LOG S: -3.84
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 6