8-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 754636
• Molecular Formular: C24H30N4O3
• Molecular Mass: 422.52
• Monoisotopic Mass: 422.23179084
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1occc1)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)C/C=C/c1ccco1)Cc1ccccn1)C
• InChI: InChI=1S/C24H30N4O3/c1-19(2)17-28-23(30)27(18-20-7-3-4-12-25-20)22(29)24(28)10-14-26(15-11-24)13-5-8-21-9-6-16-31-21/h3-9,12,16,19H,10-11,13-15,17-18H2,1-2H3/b8-5+
• InChIKey: YJGKBFGSZKPEAG-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-[(2E)-3-(2-furyl)-2-propen-1-yl]-1-isobutyl-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.13730949
• LogD (pH = 7.4): 1.8955339
• Log P: 2.4792962
• Molar Refractivity: 119.3302 cm^3
• Polarizability: 45.833782 Å^3
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.15
• LOG S: -3.64
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 6