8-(1-hydroxypropan-2-yl)-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 668787
• Molecular Formular: C20H30N4O4
• Molecular Mass: 390.4766
• Monoisotopic Mass: 390.22670546
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CO)C)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)C(CO)C)Cc1ccccn1
• InChI: InChI=1S/C20H30N4O4/c1-16(15-25)22-11-7-20(8-12-22)18(26)23(14-17-6-3-4-9-21-17)19(27)24(20)10-5-13-28-2/h3-4,6,9,16,25H,5,7-8,10-15H2,1-2H3
• InChIKey: XNECKDCEXKIBRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1-hydroxypropan-2-yl)-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-(1-hydroxypropan-2-yl)-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-(2-hydroxy-1-methylethyl)-1-(3-methoxypropyl)-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.12156
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.493447
• LogD (pH = 7.4): -1.785155
• Log P: -0.42018524
• Molar Refractivity: 104.8839 cm^3
• Polarizability: 40.885197 Å^3
• Polar Surface Area: 86.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.72
• LOG S: -2.06
• Polar Surface Area: 86.21 Å^2
• Rotatable Bonds: 7