2-(ethylsulfanyl)-1-[1-(hydroxymethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-one

• ChemBase ID: 405645
• Molecular Formular: C20H31N3O2S
• Molecular Mass: 377.54404
• Monoisotopic Mass: 377.21369825
• SMILES: N1(C(=O)CSCC)CC(C2(CC1)CCN(Cc1ccncc1)CC2)CO
• Canonical SMILES: CCSCC(=O)N1CCC2(C(C1)CO)CCN(CC2)Cc1ccncc1
• InChI: InChI=1S/C20H31N3O2S/c1-2-26-16-19(25)23-12-7-20(18(14-23)15-24)5-10-22(11-6-20)13-17-3-8-21-9-4-17/h3-4,8-9,18,24H,2,5-7,10-16H2,1H3
• InChIKey: ZIIXHJPZEXIHSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylsulfanyl)-1-[1-(hydroxymethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-one
• IUPAC Traditional name: 2-(ethylsulfanyl)-1-[1-(hydroxymethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
• Synonyms: [3-[(ethylthio)acetyl]-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.412908
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.531895
• LogD (pH = 7.4): -0.7841944
• Log P: 0.4408561
• Molar Refractivity: 107.9851 cm^3
• Polarizability: 42.009895 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.65
• LOG S: -1.21
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 6