9-(1,4-dithiepan-6-yl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 687883
• Molecular Formular: C22H32N2OS2
• Molecular Mass: 404.63228
• Monoisotopic Mass: 404.19560565
• SMILES: N1(C(=O)CCC2(C1)CCN(C1CSCCSC1)CC2)CCc1ccccc1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccc1)CCN(CC2)C1CSCCSC1
• InChI: InChI=1S/C22H32N2OS2/c25-21-6-8-22(18-24(21)11-7-19-4-2-1-3-5-19)9-12-23(13-10-22)20-16-26-14-15-27-17-20/h1-5,20H,6-18H2
• InChIKey: HEYNRVLAXTZNBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(1,4-dithiepan-6-yl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(1,4-dithiepan-6-yl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(1,4-dithiepan-6-yl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.3168142
• LogD (pH = 7.4): 1.0412563
• Log P: 3.0414567
• Molar Refractivity: 118.8772 cm^3
• Polarizability: 46.47625 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.76
• LOG S: -5.36
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4