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

• ChemBase ID: 460436
• Molecular Formular: C21H32N4O2S
• Molecular Mass: 404.56938
• Monoisotopic Mass: 404.22459728
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CSC)C)CC)CCCc1cnccc1
• Canonical SMILES: CSCC(N1CCC2(CC1)N(CC)C(=O)N(C2=O)CCCc1cccnc1)C
• InChI: InChI=1S/C21H32N4O2S/c1-4-25-20(27)24(12-6-8-18-7-5-11-22-15-18)19(26)21(25)9-13-23(14-10-21)17(2)16-28-3/h5,7,11,15,17H,4,6,8-10,12-14,16H2,1-3H3
• InChIKey: WXCWIPHVHNOVPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-8-[1-(methylsulfanyl)propan-2-yl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-ethyl-8-[1-(methylsulfanyl)propan-2-yl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-ethyl-8-[1-methyl-2-(methylthio)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): -1.3012481
• LogD (pH = 7.4): 0.31063452
• Log P: 2.0578675
• Molar Refractivity: 114.4354 cm^3
• Polarizability: 44.44168 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: 1.56
• LOG S: -3.88
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 6