2-methyl-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1,3-thiazole-4-carboxamide

• ChemBase ID: 689911
• Molecular Formular: C23H31N3O2S
• Molecular Mass: 413.57614
• Monoisotopic Mass: 413.21369825
• SMILES: c1(nc(sc1)C)C(=O)NCC1OC2(CCN(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)NCC1CCC2(O1)CCN(CC2)CCCc1ccccc1
• InChI: InChI=1S/C23H31N3O2S/c1-18-25-21(17-29-18)22(27)24-16-20-9-10-23(28-20)11-14-26(15-12-23)13-5-8-19-6-3-2-4-7-19/h2-4,6-7,17,20H,5,8-16H2,1H3,(H,24,27)
• InChIKey: SLNGDTNXTUTPBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-methyl-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1,3-thiazole-4-carboxamide
• Synonyms: 2-methyl-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.612435
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.36628032
• LogD (pH = 7.4): 0.8385536
• Log P: 3.042137
• Molar Refractivity: 116.8742 cm^3
• Polarizability: 45.089134 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -6.19
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7