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

• ChemBase ID: 658863
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1occc1)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C/C=C/c1ccco1)Cc1ccccn1
• InChI: InChI=1S/C22H26N4O3/c1-2-26-21(28)25(17-18-7-3-4-12-23-18)20(27)22(26)10-14-24(15-11-22)13-5-8-19-9-6-16-29-19/h3-9,12,16H,2,10-11,13-15,17H2,1H3/b8-5+
• InChIKey: XGTIFYKASPFKOM-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-8-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-ethyl-8-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-ethyl-8-[(2E)-3-(2-furyl)-2-propen-1-yl]-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): -0.75018597
• LogD (pH = 7.4): 1.0080384
• Log P: 1.5918009
• Molar Refractivity: 110.3346 cm^3
• Polarizability: 42.155365 Å^3
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.22
• LOG S: -3.45
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 5