7-[(3-methoxyphenyl)methyl]-2-(1,3-thiazole-4-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 853610
• Molecular Formular: C20H25N3O2S
• Molecular Mass: 371.4964
• Monoisotopic Mass: 371.16674806
• SMILES: N1(C(=O)c2ncsc2)CC2(CN(Cc3cc(OC)ccc3)CCC2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1cscn1
• InChI: InChI=1S/C20H25N3O2S/c1-25-17-5-2-4-16(10-17)11-22-8-3-6-20(13-22)7-9-23(14-20)19(24)18-12-26-15-21-18/h2,4-5,10,12,15H,3,6-9,11,13-14H2,1H3
• InChIKey: ISRWOZWRJNNEIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3-methoxyphenyl)methyl]-2-(1,3-thiazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(3-methoxyphenyl)methyl]-2-(1,3-thiazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(3-methoxybenzyl)-2-(1,3-thiazol-4-ylcarbonyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.41036955
• LogD (pH = 7.4): 1.3474119
• Log P: 2.4304655
• Molar Refractivity: 103.6236 cm^3
• Polarizability: 39.70822 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.17
• LOG S: -2.5
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3