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

• ChemBase ID: 638695
• Molecular Formular: C25H38N4O3
• Molecular Mass: 442.59422
• Monoisotopic Mass: 442.2943911
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCOCC1)CCC(C)C)CCCc1ccncc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)C1CCOCC1)CCCc1ccncc1)C
• InChI: InChI=1S/C25H38N4O3/c1-20(2)7-15-29-24(31)28(14-3-4-21-5-12-26-13-6-21)23(30)25(29)10-16-27(17-11-25)22-8-18-32-19-9-22/h5-6,12-13,20,22H,3-4,7-11,14-19H2,1-2H3
• InChIKey: QODKRXXUZZWCDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylbutyl)-8-(oxan-4-yl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-(3-methylbutyl)-8-(oxan-4-yl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-(3-methylbutyl)-3-[3-(4-pyridinyl)propyl]-8-(tetrahydro-2H-pyran-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.430127
• LogD (pH = 7.4): -0.007946938
• Log P: 2.0642197
• Molar Refractivity: 125.0398 cm^3
• Polarizability: 48.71288 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.38
• LOG S: -3.91
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 7