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

• ChemBase ID: 700027
• Molecular Formular: C23H28N4O3
• Molecular Mass: 408.49342
• Monoisotopic Mass: 408.21614078
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CO)C)Cc1ccccc1)Cc1ncccc1
• Canonical SMILES: OCC(N1CCC2(CC1)N(Cc1ccccc1)C(=O)N(C2=O)Cc1ccccn1)C
• InChI: InChI=1S/C23H28N4O3/c1-18(17-28)25-13-10-23(11-14-25)21(29)26(16-20-9-5-6-12-24-20)22(30)27(23)15-19-7-3-2-4-8-19/h2-9,12,18,28H,10-11,13-17H2,1H3
• InChIKey: IOZMJZLTKZCFCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.12156
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7924916
• LogD (pH = 7.4): -0.08940041
• Log P: 1.2913036
• Molar Refractivity: 113.5876 cm^3
• Polarizability: 44.226555 Å^3
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.71
• LOG S: -2.9
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 6