2-benzyl-9-[(dimethyl-1,3-thiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 707204
• Molecular Formular: C22H29N3OS
• Molecular Mass: 383.55016
• Monoisotopic Mass: 383.20313356
• SMILES: c1(sc(nc1C)C)CN1CCC2(CN(C(=O)CC2)Cc2ccccc2)CC1
• Canonical SMILES: Cc1sc(c(n1)C)CN1CCC2(CC1)CCC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C22H29N3OS/c1-17-20(27-18(2)23-17)15-24-12-10-22(11-13-24)9-8-21(26)25(16-22)14-19-6-4-3-5-7-19/h3-7H,8-16H2,1-2H3
• InChIKey: LDPUEQRLPVEQSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-9-[(dimethyl-1,3-thiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-benzyl-9-[(dimethyl-1,3-thiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-benzyl-9-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.55890554
• LogD (pH = 7.4): 1.091781
• Log P: 2.5693262
• Molar Refractivity: 110.4001 cm^3
• Polarizability: 42.743626 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: 2.94
• LOG S: -4.51
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4