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

• ChemBase ID: 461850
• Molecular Formular: C27H33N5O3
• Molecular Mass: 475.58262
• Monoisotopic Mass: 475.25833994
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1[nH]c3c(c1)cccc3)CC2)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2c([nH]1)cccc2)CCCc1cccnc1
• InChI: InChI=1S/C27H33N5O3/c1-35-17-16-32-26(34)31(13-5-7-21-6-4-12-28-19-21)25(33)27(32)10-14-30(15-11-27)20-23-18-22-8-2-3-9-24(22)29-23/h2-4,6,8-9,12,18-19,29H,5,7,10-11,13-17,20H2,1H3
• InChIKey: HXMSXVRCWPGOMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.660733
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.71185213
• LogD (pH = 7.4): 1.1421659
• Log P: 2.1883762
• Molar Refractivity: 134.7622 cm^3
• Polarizability: 53.18262 Å^3
• Polar Surface Area: 81.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.07
• LOG S: -5.01
• Polar Surface Area: 81.77 Å^2
• Rotatable Bonds: 8