2-(furan-2-ylmethyl)-9-[2-(methylsulfanyl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 823387
• Molecular Formular: C18H26N2O3S
• Molecular Mass: 350.47564
• Monoisotopic Mass: 350.1664137
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(SC)C)CC2)Cc1occc1
• Canonical SMILES: CSC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccco1)C
• InChI: InChI=1S/C18H26N2O3S/c1-14(24-2)17(22)19-9-7-18(8-10-19)6-5-16(21)20(13-18)12-15-4-3-11-23-15/h3-4,11,14H,5-10,12-13H2,1-2H3
• InChIKey: OBHFPHVTCHMGRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-ylmethyl)-9-[2-(methylsulfanyl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(furan-2-ylmethyl)-9-[2-(methylsulfanyl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-furylmethyl)-9-[2-(methylthio)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2686657
• LogD (pH = 7.4): 1.2686658
• Log P: 1.2686658
• Molar Refractivity: 95.399 cm^3
• Polarizability: 37.015903 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 1.73
• LOG S: -3.23