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

• ChemBase ID: 572083
• Molecular Formular: C24H30N4O4
• Molecular Mass: 438.5194
• Monoisotopic Mass: 438.22670546
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1occc1)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)C/C=C/c1ccco1)Cc1ccccn1
• InChI: InChI=1S/C24H30N4O4/c1-31-17-6-14-28-23(30)27(19-20-7-2-3-12-25-20)22(29)24(28)10-15-26(16-11-24)13-4-8-21-9-5-18-32-21/h2-5,7-9,12,18H,6,10-11,13-17,19H2,1H3/b8-4+
• InChIKey: LSJWMCCLDYGFJQ-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1-(3-methoxypropyl)-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-(3-methoxypropyl)-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-(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): -1.0940095
• LogD (pH = 7.4): 0.66421485
• Log P: 1.2479771
• Molar Refractivity: 121.4949 cm^3
• Polarizability: 46.539562 Å^3
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.06
• LOG S: -3.31
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 8