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

• ChemBase ID: 635751
• Molecular Formular: C25H28N4O2S
• Molecular Mass: 448.58042
• Monoisotopic Mass: 448.19329716
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1sc3c(c1)cccc3)CC2)C)CCCc1ccncc1
• Canonical SMILES: O=C1N(CCCc2ccncc2)C(=O)C2(N1C)CCN(CC2)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C25H28N4O2S/c1-27-24(31)29(14-4-5-19-8-12-26-13-9-19)23(30)25(27)10-15-28(16-11-25)18-21-17-20-6-2-3-7-22(20)32-21/h2-3,6-9,12-13,17H,4-5,10-11,14-16,18H2,1H3
• InChIKey: KNFRJFMIFIRVSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.15021153
• LogD (pH = 7.4): 1.4958875
• Log P: 3.2250528
• Molar Refractivity: 125.8789 cm^3
• Polarizability: 49.770153 Å^3
• Polar Surface Area: 56.75 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: 2.84
• LOG S: -5.05
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 6