8-(1-benzothiophen-2-ylmethyl)-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 722018
• Molecular Formular: C27H31N3O4S
• Molecular Mass: 493.61774
• Monoisotopic Mass: 493.20352749
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1sc3c(c1)cccc3)CC2)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2c(s1)cccc2)Cc1cccc(c1)OC
• InChI: InChI=1S/C27H31N3O4S/c1-33-15-14-30-26(32)29(18-20-6-5-8-22(16-20)34-2)25(31)27(30)10-12-28(13-11-27)19-23-17-21-7-3-4-9-24(21)35-23/h3-9,16-17H,10-15,18-19H2,1-2H3
• InChIKey: NUHTYNGEXANAMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1-benzothiophen-2-ylmethyl)-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-(1-benzothiophen-2-ylmethyl)-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-(1-benzothien-2-ylmethyl)-3-(3-methoxybenzyl)-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.26039302
• LogD (pH = 7.4): 1.8085583
• Log P: 3.5048487
• Molar Refractivity: 136.1865 cm^3
• Polarizability: 53.87577 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.77
• LOG S: -4.22
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 6