1-(2-methoxyethyl)-3-methyl-8-[(1-methyl-1H-indol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 464090
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)CCOC)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(c2c1cccc2)C)C
• InChI: InChI=1S/C21H28N4O3/c1-22-14-16(17-6-4-5-7-18(17)22)15-24-10-8-21(9-11-24)19(26)23(2)20(27)25(21)12-13-28-3/h4-7,14H,8-13,15H2,1-3H3
• InChIKey: MNRGEIJIAVWOCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-3-methyl-8-[(1-methyl-1H-indol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-(2-methoxyethyl)-3-methyl-8-[(1-methylindol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-(2-methoxyethyl)-3-methyl-8-[(1-methyl-1H-indol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.0446646
• LogD (pH = 7.4): -0.5669561
• Log P: 1.2520206
• Molar Refractivity: 107.9697 cm^3
• Polarizability: 42.562523 Å^3
• Polar Surface Area: 58.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.56
• LOG S: -2.35
• Polar Surface Area: 58.02 Å^2
• Rotatable Bonds: 4