2-(3-methoxypropyl)-8-[2-(pyrimidin-2-ylsulfanyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 543340
• Molecular Formular: C19H28N4O3S
• Molecular Mass: 392.51562
• Monoisotopic Mass: 392.18821178
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CSc1ncccn1)CCC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CCCN(C2)C(=O)CSc2ncccn2)CCC1=O
• InChI: InChI=1S/C19H28N4O3S/c1-26-12-4-11-22-14-19(7-5-16(22)24)6-2-10-23(15-19)17(25)13-27-18-20-8-3-9-21-18/h3,8-9H,2,4-7,10-15H2,1H3
• InChIKey: TWIVLNWFXBZOEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxypropyl)-8-[2-(pyrimidin-2-ylsulfanyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(3-methoxypropyl)-8-[2-(pyrimidin-2-ylsulfanyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-methoxypropyl)-8-[(2-pyrimidinylthio)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.727478
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.21716787
• LogD (pH = 7.4): 0.21723177
• Log P: 0.21723258
• Molar Refractivity: 106.192 cm^3
• Polarizability: 40.928417 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.22
• LOG S: -3.1
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7