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

• ChemBase ID: 820310
• Molecular Formular: C22H30N4O2S
• Molecular Mass: 414.5642
• Monoisotopic Mass: 414.20894722
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1sc3c(c1)cccc3)CC2)CC)CCN(C)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2c(s1)cccc2)CCN(C)C
• InChI: InChI=1S/C22H30N4O2S/c1-4-26-21(28)25(14-13-23(2)3)20(27)22(26)9-11-24(12-10-22)16-18-15-17-7-5-6-8-19(17)29-18/h5-8,15H,4,9-14,16H2,1-3H3
• InChIKey: GUOPZXQUXVINBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.7777858
• LogD (pH = 7.4): -0.48240405
• Log P: 2.3604748
• Molar Refractivity: 116.8349 cm^3
• Polarizability: 46.284767 Å^3
• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.99
• LOG S: -2.46
• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 4