7-{[4-(propan-2-yl)phenyl]methyl}-2-(1,3-thiazole-4-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 584143
• Molecular Formular: C22H29N3OS
• Molecular Mass: 383.55016
• Monoisotopic Mass: 383.20313356
• SMILES: N1(C(=O)c2ncsc2)CC2(CN(Cc3ccc(cc3)C(C)C)CCC2)CC1
• Canonical SMILES: CC(c1ccc(cc1)CN1CCCC2(C1)CCN(C2)C(=O)c1cscn1)C
• InChI: InChI=1S/C22H29N3OS/c1-17(2)19-6-4-18(5-7-19)12-24-10-3-8-22(14-24)9-11-25(15-22)21(26)20-13-27-16-23-20/h4-7,13,16-17H,3,8-12,14-15H2,1-2H3
• InChIKey: UINCNTKZQVBWCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[4-(propan-2-yl)phenyl]methyl}-2-(1,3-thiazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(4-isopropylphenyl)methyl]-2-(1,3-thiazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(4-isopropylbenzyl)-2-(1,3-thiazol-4-ylcarbonyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.74055505
• LogD (pH = 7.4): 2.4129434
• Log P: 3.8331459
• Molar Refractivity: 111.3512 cm^3
• Polarizability: 42.627953 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.68
• LOG S: -4.14
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3