1-(2-methoxyethyl)-8-[(5-methylthiophen-2-yl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 499943
• Molecular Formular: C24H32N4O3S
• Molecular Mass: 456.60088
• Monoisotopic Mass: 456.2195119
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1sc(cc1)C)CC2)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(s1)C)CCCc1cccnc1
• InChI: InChI=1S/C24H32N4O3S/c1-19-7-8-21(32-19)18-26-13-9-24(10-14-26)22(29)27(23(30)28(24)15-16-31-2)12-4-6-20-5-3-11-25-17-20/h3,5,7-8,11,17H,4,6,9-10,12-16,18H2,1-2H3
• InChIKey: XSKFECQFRVATOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-8-[(5-methylthiophen-2-yl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-(2-methoxyethyl)-8-[(5-methylthiophen-2-yl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-(2-methoxyethyl)-8-[(5-methyl-2-thienyl)methyl]-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): -0.5337726
• LogD (pH = 7.4): 1.1777204
• Log P: 2.7283554
• Molar Refractivity: 125.7444 cm^3
• Polarizability: 48.413033 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.22
• LOG S: -3.9
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 8