2-(pyridin-2-ylmethyl)-8-(1,3-thiazol-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 830430
• Molecular Formular: C19H24N4OS
• Molecular Mass: 356.48506
• Monoisotopic Mass: 356.16708241
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ncsc1)CCC2)Cc1ncccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCCN(C2)Cc1cscn1
• InChI: InChI=1S/C19H24N4OS/c24-18-5-7-19(14-23(18)11-16-4-1-2-8-20-16)6-3-9-22(13-19)10-17-12-25-15-21-17/h1-2,4,8,12,15H,3,5-7,9-11,13-14H2
• InChIKey: IXSUYPREUZSUTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-ylmethyl)-8-(1,3-thiazol-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(pyridin-2-ylmethyl)-8-(1,3-thiazol-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-pyridinylmethyl)-8-(1,3-thiazol-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.3535268
• LogD (pH = 7.4): 1.1005256
• Log P: 1.2836306
• Molar Refractivity: 98.2285 cm^3
• Polarizability: 38.331394 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.46
• LOG S: -0.89
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4