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

• ChemBase ID: 429751
• Molecular Formular: C25H30N4O2S
• Molecular Mass: 450.5963
• Monoisotopic Mass: 450.20894722
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSCC1)Cc1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C1N(Cc2ccccn2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)C1CCSCC1
• InChI: InChI=1S/C25H30N4O2S/c30-23-25(11-14-27(15-12-25)22-9-16-32-17-10-22)29(18-20-6-2-1-3-7-20)24(31)28(23)19-21-8-4-5-13-26-21/h1-8,13,22H,9-12,14-19H2
• InChIKey: MEWRCUFCPGDISW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(pyridin-2-ylmethyl)-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-benzyl-3-(pyridin-2-ylmethyl)-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-benzyl-3-(2-pyridinylmethyl)-8-(tetrahydro-2H-thiopyran-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0068947
• LogD (pH = 7.4): 0.21911232
• Log P: 2.417491
• Molar Refractivity: 127.3296 cm^3
• Polarizability: 49.61944 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.4
• LOG S: -4.22
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 5