8-(1,4-dithiepan-6-yl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

• ChemBase ID: 448919
• Molecular Formular: C20H30N2S2
• Molecular Mass: 362.5956
• Monoisotopic Mass: 362.18504097
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(C1CSCCSC1)CC2
• Canonical SMILES: CN1CC(CC21CCN(CC2)C1CSCCSC1)c1ccccc1
• InChI: InChI=1S/C20H30N2S2/c1-21-14-18(17-5-3-2-4-6-17)13-20(21)7-9-22(10-8-20)19-15-23-11-12-24-16-19/h2-6,18-19H,7-16H2,1H3
• InChIKey: YXZYZNNRRZPCQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1,4-dithiepan-6-yl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 8-(1,4-dithiepan-6-yl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• Synonyms: 8-(1,4-dithiepan-6-yl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.7507981
• LogD (pH = 7.4): 0.12040153
• Log P: 2.998928
• Molar Refractivity: 109.7958 cm^3
• Polarizability: 43.06147 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.77
• LOG S: -4.05
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2