3-{2-[3-oxo-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-9-yl]ethyl}-1λ6-thiolane-1,1-dione

• ChemBase ID: 649061
• Molecular Formular: C18H30N2O3S
• Molecular Mass: 354.5074
• Monoisotopic Mass: 354.19771383
• SMILES: S1(=O)(=O)CC(CCN2CCC3(CN(C(=O)CC3)CC=C)CC2)CC1
• Canonical SMILES: C=CCN1CC2(CCN(CC2)CCC2CCS(=O)(=O)C2)CCC1=O
• InChI: InChI=1S/C18H30N2O3S/c1-2-9-20-15-18(6-3-17(20)21)7-11-19(12-8-18)10-4-16-5-13-24(22,23)14-16/h2,16H,1,3-15H2
• InChIKey: FXZMINQRNNVIOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-oxo-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-9-yl]ethyl}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{2-[3-oxo-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-9-yl]ethyl}-1λ^6-thiolane-1,1-dione
• Synonyms: 2-allyl-9-[2-(1,1-dioxidotetrahydro-3-thienyl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.2356465
• LogD (pH = 7.4): -0.49081904
• Log P: 0.10660674
• Molar Refractivity: 96.9609 cm^3
• Polarizability: 38.37227 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.53
• LOG S: -2.24
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 5