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

• ChemBase ID: 728493
• Molecular Formular: C23H29N3O2S
• Molecular Mass: 411.56026
• Monoisotopic Mass: 411.19804818
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CSC)C)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CSCC(N1CCC2(CC1)N(C)C(=O)N(C2=O)Cc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C23H29N3O2S/c1-17(16-29-3)25-12-10-23(11-13-25)21(27)26(22(28)24(23)2)15-18-8-9-19-6-4-5-7-20(19)14-18/h4-9,14,17H,10-13,15-16H2,1-3H3
• InChIKey: JLYXVYARVLCERC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.1145537
• LogD (pH = 7.4): 1.3741205
• Log P: 3.174979
• Molar Refractivity: 118.9379 cm^3
• Polarizability: 47.329082 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.13
• LOG S: -4.44
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4