2-benzyl-9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 672198
• Molecular Formular: C22H29N3OS
• Molecular Mass: 383.55016
• Monoisotopic Mass: 383.20313356
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nc(sc1)CC)CC2)Cc1ccccc1
• Canonical SMILES: CCc1scc(n1)CN1CCC2(CC1)CCC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C22H29N3OS/c1-2-20-23-19(16-27-20)15-24-12-10-22(11-13-24)9-8-21(26)25(17-22)14-18-6-4-3-5-7-18/h3-7,16H,2,8-15,17H2,1H3
• InChIKey: HATYPPHMBLQSRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-benzyl-9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-benzyl-9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1689563
• LogD (pH = 7.4): 2.7740536
• Log P: 3.0875242
• Molar Refractivity: 110.1292 cm^3
• Polarizability: 42.826393 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.01
• LOG S: -4.57
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5