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

• ChemBase ID: 540088
• Molecular Formular: C23H32N4O3
• Molecular Mass: 412.52518
• Monoisotopic Mass: 412.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1[nH]c3c(c1)cccc3)CC2)CCOC)CC(C)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2c([nH]1)cccc2)CC(C)C
• InChI: InChI=1S/C23H32N4O3/c1-17(2)15-26-21(28)23(27(22(26)29)12-13-30-3)8-10-25(11-9-23)16-19-14-18-6-4-5-7-20(18)24-19/h4-7,14,17,24H,8-13,15-16H2,1-3H3
• InChIKey: MXFCLYSXVOGDND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.660733
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6151243
• LogD (pH = 7.4): 1.1477696
• Log P: 2.192649
• Molar Refractivity: 116.6947 cm^3
• Polarizability: 46.327988 Å^3
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.55
• LOG S: -3.95
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 5