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

• ChemBase ID: 465564
• Molecular Formular: C26H30N4O4
• Molecular Mass: 462.5408
• Monoisotopic Mass: 462.22670546
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc3c(c1)cccc3)CC2)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2c(o1)cccc2)Cc1ccccn1
• InChI: InChI=1S/C26H30N4O4/c1-33-16-6-13-30-25(32)29(18-21-8-4-5-12-27-21)24(31)26(30)10-14-28(15-11-26)19-22-17-20-7-2-3-9-23(20)34-22/h2-5,7-9,12,17H,6,10-11,13-16,18-19H2,1H3
• InChIKey: IOKVZMPMSXWMJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4239082
• LogD (pH = 7.4): 0.28066266
• Log P: 1.6569394
• Molar Refractivity: 127.504 cm^3
• Polarizability: 50.513203 Å^3
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.03
• LOG S: -3.78
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 7