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

• ChemBase ID: 692411
• 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)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C/C=C/c1ccco1)CCCc1cccnc1
• InChI: InChI=1S/C24H30N4O3/c1-2-28-23(30)27(15-4-8-20-7-3-13-25-19-20)22(29)24(28)11-16-26(17-12-24)14-5-9-21-10-6-18-31-21/h3,5-7,9-10,13,18-19H,2,4,8,11-12,14-17H2,1H3/b9-5+
• InChIKey: HXTFYQVZGABSQJ-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-8-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-3-[3-(pyridin-3-yl)propyl]-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-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-ethyl-8-[(2E)-3-(2-furyl)-2-propen-1-yl]-3-[3-(3-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.17379902
• LogD (pH = 7.4): 1.6586848
• Log P: 2.243559
• Molar Refractivity: 120.2128 cm^3
• Polarizability: 45.83507 Å^3
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.93
• LOG S: -4.19
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 7