N-[(1-phenylcyclopentyl)methyl]-6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 464065
• Molecular Formular: C24H31N3OS
• Molecular Mass: 409.58744
• Monoisotopic Mass: 409.21878363
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCCC1)CCN(Cc1nccs1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1nccs1)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C24H31N3OS/c28-22(26-18-24(8-4-5-9-24)19-6-2-1-3-7-19)20-16-23(20)10-13-27(14-11-23)17-21-25-12-15-29-21/h1-3,6-7,12,15,20H,4-5,8-11,13-14,16-18H2,(H,26,28)
• InChIKey: OBNYUDHLVINVTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-phenylcyclopentyl)methyl]-6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-[(1-phenylcyclopentyl)methyl]-6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-[(1-phenylcyclopentyl)methyl]-6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.432224
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.751176
• LogD (pH = 7.4): 3.2335694
• Log P: 3.4413056
• Molar Refractivity: 117.0955 cm^3
• Polarizability: 45.86707 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.07
• LOG S: -4.16
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6