9-{[2-(methylsulfanyl)phenyl]methyl}-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 781395
• Molecular Formular: C23H29N3OS
• Molecular Mass: 395.56086
• Monoisotopic Mass: 395.20313356
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(SC)cccc1)CC2)Cc1ncccc1
• Canonical SMILES: CSc1ccccc1CN1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C23H29N3OS/c1-28-21-8-3-2-6-19(21)16-25-14-11-23(12-15-25)10-9-22(27)26(18-23)17-20-7-4-5-13-24-20/h2-8,13H,9-12,14-18H2,1H3
• InChIKey: XLYUIADVNMBZRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{[2-(methylsulfanyl)phenyl]methyl}-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-{[2-(methylsulfanyl)phenyl]methyl}-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[2-(methylthio)benzyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.1641792
• LogD (pH = 7.4): 1.4795504
• Log P: 3.0156755
• Molar Refractivity: 116.4552 cm^3
• Polarizability: 45.45208 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.59
• LOG S: -3.0
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5