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

• ChemBase ID: 409634
• Molecular Formular: C21H26N4O4
• Molecular Mass: 398.45554
• Monoisotopic Mass: 398.19540533
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1occc1)CC2)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccco1)Cc1cccnc1
• InChI: InChI=1S/C21H26N4O4/c1-28-13-11-25-20(27)24(15-17-4-2-8-22-14-17)19(26)21(25)6-9-23(10-7-21)16-18-5-3-12-29-18/h2-5,8,12,14H,6-7,9-11,13,15-16H2,1H3
• InChIKey: JMRNBZRXACEHGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.2436163
• LogD (pH = 7.4): -0.39909476
• Log P: 0.4966299
• Molar Refractivity: 106.8331 cm^3
• Polarizability: 41.198532 Å^3
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.5
• LOG S: -1.64
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 6