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

• ChemBase ID: 476261
• Molecular Formular: C28H28N4O2
• Molecular Mass: 452.54752
• Monoisotopic Mass: 452.22122616
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c[nH]c3c1cccc3)CC2)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C1N(Cc2ccc3c(c2)cccc3)C(=O)C2(N1C)CCN(CC2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H28N4O2/c1-30-27(34)32(18-20-10-11-21-6-2-3-7-22(21)16-20)26(33)28(30)12-14-31(15-13-28)19-23-17-29-25-9-5-4-8-24(23)25/h2-11,16-17,29H,12-15,18-19H2,1H3
• InChIKey: NDZOJNXWVGHFMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.973127
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.49784127
• LogD (pH = 7.4): 1.9836552
• Log P: 3.78927
• Molar Refractivity: 133.0923 cm^3
• Polarizability: 53.594223 Å^3
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.76
• LOG S: -5.64
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 4