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

• ChemBase ID: 404861
• Molecular Formular: C26H30N4O2S
• Molecular Mass: 462.607
• Monoisotopic Mass: 462.20894722
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1sc3c(c1)cccc3)CC2)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2c(s1)cccc2)CCCc1cccnc1
• InChI: InChI=1S/C26H30N4O2S/c1-2-30-25(32)29(14-6-8-20-7-5-13-27-18-20)24(31)26(30)11-15-28(16-12-26)19-22-17-21-9-3-4-10-23(21)33-22/h3-5,7,9-10,13,17-18H,2,6,8,11-12,14-16,19H2,1H3
• InChIKey: SWVOFQHYGPEWEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.24494937
• LogD (pH = 7.4): 1.8842381
• Log P: 3.5818608
• Molar Refractivity: 130.6275 cm^3
• Polarizability: 51.61318 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.37
• LOG S: -5.27
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 6