9-[2-(pyridin-2-ylsulfanyl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 762927
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: C(=O)(N1CCC2(C(=O)NCCN2)CC1)C(Sc1ncccc1)C
• Canonical SMILES: O=C(C(Sc1ccccn1)C)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C16H22N4O2S/c1-12(23-13-4-2-3-7-17-13)14(21)20-10-5-16(6-11-20)15(22)18-8-9-19-16/h2-4,7,12,19H,5-6,8-11H2,1H3,(H,18,22)
• InChIKey: CLZVWJAMFRORFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-(pyridin-2-ylsulfanyl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-[2-(pyridin-2-ylsulfanyl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-[2-(pyridin-2-ylthio)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.747365
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7453388
• LogD (pH = 7.4): -0.26144883
• Log P: -0.050831612
• Molar Refractivity: 90.3459 cm^3
• Polarizability: 35.25052 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.03
• LOG S: -2.92
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 3