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

• ChemBase ID: 865110
• Molecular Formular: C24H30N4O2
• Molecular Mass: 406.5206
• Monoisotopic Mass: 406.23687622
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccccc1)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccccc1)CCCc1cccnc1
• InChI: InChI=1S/C24H30N4O2/c1-2-28-23(30)27(15-7-11-20-10-6-14-25-18-20)22(29)24(28)12-16-26(17-13-24)19-21-8-4-3-5-9-21/h3-6,8-10,14,18H,2,7,11-13,15-17,19H2,1H3
• InChIKey: CTHLKOPMHBDUNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-benzyl-1-ethyl-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-benzyl-1-ethyl-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-benzyl-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): -0.6012635
• LogD (pH = 7.4): 1.1679906
• Log P: 2.5733967
• Molar Refractivity: 117.5033 cm^3
• Polarizability: 45.44694 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: 2.33
• LOG S: -3.93
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 6