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

• ChemBase ID: 817531
• Molecular Formular: C25H40N4O2
• Molecular Mass: 428.6107
• Monoisotopic Mass: 428.31512654
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)(C)C)CCC(C)C)CCCc1ccncc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)CC(C)(C)C)CCCc1ccncc1)C
• InChI: InChI=1S/C25H40N4O2/c1-20(2)10-16-29-23(31)28(15-6-7-21-8-13-26-14-9-21)22(30)25(29)11-17-27(18-12-25)19-24(3,4)5/h8-9,13-14,20H,6-7,10-12,15-19H2,1-5H3
• InChIKey: BBQRQYFOJVICSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,2-dimethylpropyl)-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-(2,2-dimethylpropyl)-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-(2,2-dimethylpropyl)-1-(3-methylbutyl)-3-[3-(4-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): 0.25695074
• LogD (pH = 7.4): 1.7454767
• Log P: 3.7253377
• Molar Refractivity: 124.7066 cm^3
• Polarizability: 48.745846 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.69
• LOG S: -4.87
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 8