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

• ChemBase ID: 601417
• Molecular Formular: C24H32N4O3S
• Molecular Mass: 456.60088
• Monoisotopic Mass: 456.2195119
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nccs1)CC2)CCc1ccc(cc1)OC)CC(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nccs1)CC(C)C
• InChI: InChI=1S/C24H32N4O3S/c1-18(2)16-27-22(29)24(9-13-26(14-10-24)17-21-25-11-15-32-21)28(23(27)30)12-8-19-4-6-20(31-3)7-5-19/h4-7,11,15,18H,8-10,12-14,16-17H2,1-3H3
• InChIKey: NOORAIGCNLSCJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-isobutyl-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): 1.1335189
• LogD (pH = 7.4): 2.6065328
• Log P: 2.8082836
• Molar Refractivity: 125.0534 cm^3
• Polarizability: 48.498993 Å^3
• Polar Surface Area: 65.98 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: 2.64
• LOG S: -3.68
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 6