1-ethyl-8-[4-(4-methoxyphenyl)butan-2-yl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 356760
• Molecular Formular: C28H38N4O3
• Molecular Mass: 478.62632
• Monoisotopic Mass: 478.2943911
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CCc1ccc(cc1)OC)C)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C(CCc1ccc(cc1)OC)C)CCCc1cccnc1
• InChI: InChI=1S/C28H38N4O3/c1-4-32-27(34)31(18-6-8-24-7-5-17-29-21-24)26(33)28(32)15-19-30(20-16-28)22(2)9-10-23-11-13-25(35-3)14-12-23/h5,7,11-14,17,21-22H,4,6,8-10,15-16,18-20H2,1-3H3
• InChIKey: XYVLWBZHIYRIJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-8-[4-(4-methoxyphenyl)butan-2-yl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-ethyl-8-[4-(4-methoxyphenyl)butan-2-yl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-ethyl-8-[3-(4-methoxyphenyl)-1-methylpropyl]-3-[3-(3-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.08973494
• LogD (pH = 7.4): 1.4714106
• Log P: 3.5655303
• Molar Refractivity: 137.7413 cm^3
• Polarizability: 53.41421 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.08
• LOG S: -5.11
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 8