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

• ChemBase ID: 750747
• Molecular Formular: C22H28N4O2S
• Molecular Mass: 412.54832
• Monoisotopic Mass: 412.19329716
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cscc1)CC2)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cscc1)CCCc1cccnc1
• InChI: InChI=1S/C22H28N4O2S/c1-2-26-21(28)25(11-4-6-18-5-3-10-23-15-18)20(27)22(26)8-12-24(13-9-22)16-19-7-14-29-17-19/h3,5,7,10,14-15,17H,2,4,6,8-9,11-13,16H2,1H3
• InChIKey: SZSAWXXXNOHOLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.61628616
• LogD (pH = 7.4): 1.2256012
• Log P: 2.3538384
• Molar Refractivity: 114.6091 cm^3
• Polarizability: 44.10489 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: 1.98
• LOG S: -3.92
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 6