1-ethyl-8-(1H-indol-3-ylmethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 340494
• Molecular Formular: C26H31N5O2
• Molecular Mass: 445.55664
• Monoisotopic Mass: 445.24777526
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c[nH]c3c1cccc3)CC2)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1c[nH]c2c1cccc2)CCCc1cccnc1
• InChI: InChI=1S/C26H31N5O2/c1-2-31-25(33)30(14-6-8-20-7-5-13-27-17-20)24(32)26(31)11-15-29(16-12-26)19-21-18-28-23-10-4-3-9-22(21)23/h3-5,7,9-10,13,17-18,28H,2,6,8,11-12,14-16,19H2,1H3
• InChIKey: VWZSCLRMZKFFFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-8-(1H-indol-3-ylmethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-ethyl-8-(1H-indol-3-ylmethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-ethyl-8-(1H-indol-3-ylmethyl)-3-[3-(3-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.973127
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6933797
• LogD (pH = 7.4): 0.90992075
• Log P: 2.6721585
• Molar Refractivity: 128.5898 cm^3
• Polarizability: 50.656918 Å^3
• Polar Surface Area: 72.54 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: 2.33
• LOG S: -5.16
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 6