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

• ChemBase ID: 840502
• Molecular Formular: C27H30N4O2S
• Molecular Mass: 474.6177
• Monoisotopic Mass: 474.20894722
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1sccc1)CC2)Cc1ccccc1)CCCc1cnccc1
• Canonical SMILES: O=C1N(CCCc2cccnc2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)Cc1cccs1
• InChI: InChI=1S/C27H30N4O2S/c32-25-27(12-16-29(17-13-27)21-24-11-6-18-34-24)31(20-23-7-2-1-3-8-23)26(33)30(25)15-5-10-22-9-4-14-28-19-22/h1-4,6-9,11,14,18-19H,5,10,12-13,15-17,20-21H2
• InChIKey: XFSIFMJAQGJDNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.71135235
• LogD (pH = 7.4): 2.4967813
• Log P: 3.853943
• Molar Refractivity: 134.2572 cm^3
• Polarizability: 51.848293 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.22
• LOG S: -4.99
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 8