1-ethyl-8-[1-(methylsulfanyl)propan-2-yl]-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 454600
• Molecular Formular: C24H31N3O2S
• Molecular Mass: 425.58684
• Monoisotopic Mass: 425.21369825
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CSC)C)CC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CSCC(N1CCC2(CC1)N(CC)C(=O)N(C2=O)Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C24H31N3O2S/c1-4-27-23(29)26(16-20-10-7-9-19-8-5-6-11-21(19)20)22(28)24(27)12-14-25(15-13-24)18(2)17-30-3/h5-11,18H,4,12-17H2,1-3H3
• InChIKey: ILGMYYFKWIWCDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-8-[1-(methylsulfanyl)propan-2-yl]-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-ethyl-8-[1-(methylsulfanyl)propan-2-yl]-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-ethyl-8-[1-methyl-2-(methylthio)ethyl]-3-(1-naphthylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.26512653
• LogD (pH = 7.4): 1.7858851
• Log P: 3.531787
• Molar Refractivity: 123.6865 cm^3
• Polarizability: 49.174763 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.52
• LOG S: -4.53
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4