2-[2-(dimethylamino)ethyl]-8-[2-(pyridin-2-ylsulfanyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 366143
• Molecular Formular: C20H30N4O2S
• Molecular Mass: 390.5428
• Monoisotopic Mass: 390.20894722
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CSc1ncccc1)CCC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)C(=O)CSc2ccccn2)CCC1=O)C
• InChI: InChI=1S/C20H30N4O2S/c1-22(2)12-13-24-16-20(9-7-18(24)25)8-5-11-23(15-20)19(26)14-27-17-6-3-4-10-21-17/h3-4,6,10H,5,7-9,11-16H2,1-2H3
• InChIKey: UDIOQFTUAWTUTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(dimethylamino)ethyl]-8-[2-(pyridin-2-ylsulfanyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-(dimethylamino)ethyl]-8-[2-(pyridin-2-ylsulfanyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-(dimethylamino)ethyl]-8-[(pyridin-2-ylthio)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.785717
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.0131216
• LogD (pH = 7.4): -0.2549966
• Log P: 0.8444023
• Molar Refractivity: 109.8485 cm^3
• Polarizability: 42.60405 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.41
• LOG S: -3.25
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 6