1-ethyl-3-[3-(pyridin-3-yl)propyl]-8-[(2,4,5-trimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 379010
• Molecular Formular: C27H36N4O5
• Molecular Mass: 496.59854
• Monoisotopic Mass: 496.26857027
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(cc(c(c1)OC)OC)OC)CC2)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc(OC)c(cc1OC)OC)CCCc1cccnc1
• InChI: InChI=1S/C27H36N4O5/c1-5-31-26(33)30(13-7-9-20-8-6-12-28-18-20)25(32)27(31)10-14-29(15-11-27)19-21-16-23(35-3)24(36-4)17-22(21)34-2/h6,8,12,16-18H,5,7,9-11,13-15,19H2,1-4H3
• InChIKey: VZTPWNSZQHWRPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-[3-(pyridin-3-yl)propyl]-8-[(2,4,5-trimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-ethyl-3-[3-(pyridin-3-yl)propyl]-8-[(2,4,5-trimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-ethyl-3-[3-(3-pyridinyl)propyl]-8-(2,4,5-trimethoxybenzyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.28310314
• LogD (pH = 7.4): 1.5420618
• Log P: 2.1003828
• Molar Refractivity: 136.8929 cm^3
• Polarizability: 53.017162 Å^3
• Polar Surface Area: 84.44 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.99
• LOG S: -3.72
• Polar Surface Area: 84.44 Å^2
• Rotatable Bonds: 6