1-[2-(4-methoxyphenyl)ethyl]-3-(propan-2-yl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 850325
• Molecular Formular: C23H30N4O3S
• Molecular Mass: 442.5743
• Monoisotopic Mass: 442.20386184
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nccs1)CC2)CCc1ccc(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nccs1)C(C)C
• InChI: InChI=1S/C23H30N4O3S/c1-17(2)27-21(28)23(9-13-25(14-10-23)16-20-24-11-15-31-20)26(22(27)29)12-8-18-4-6-19(30-3)7-5-18/h4-7,11,15,17H,8-10,12-14,16H2,1-3H3
• InChIKey: YXGPXQLGXNEYRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methoxyphenyl)ethyl]-3-(propan-2-yl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-isopropyl-1-[2-(4-methoxyphenyl)ethyl]-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-isopropyl-1-[2-(4-methoxyphenyl)ethyl]-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6625988
• LogD (pH = 7.4): 2.1356127
• Log P: 2.3373632
• Molar Refractivity: 120.4766 cm^3
• Polarizability: 46.661892 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.02
• LOG S: -3.83
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 5