2-cyclopropyl-8-[(2,5-dimethylthiophen-3-yl)sulfonyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 694324
• Molecular Formular: C18H26N2O3S2
• Molecular Mass: 382.54064
• Monoisotopic Mass: 382.1384847
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1CC2(CN(C(=O)CC2)C2CC2)CCC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)S(=O)(=O)c1cc(sc1C)C
• InChI: InChI=1S/C18H26N2O3S2/c1-13-10-16(14(2)24-13)25(22,23)19-9-3-7-18(11-19)8-6-17(21)20(12-18)15-4-5-15/h10,15H,3-9,11-12H2,1-2H3
• InChIKey: SPYLWWYWTFEZBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-8-[(2,5-dimethylthiophen-3-yl)sulfonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-cyclopropyl-8-(2,5-dimethylthiophen-3-ylsulfonyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-cyclopropyl-8-[(2,5-dimethyl-3-thienyl)sulfonyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6048074
• LogD (pH = 7.4): 2.6048076
• Log P: 2.6048076
• Molar Refractivity: 99.447 cm^3
• Polarizability: 38.977158 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.77
• LOG S: -4.35
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2