8-(2H-1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 465474
• Molecular Formular: C24H28N4O4
• Molecular Mass: 436.50352
• Monoisotopic Mass: 436.2110554
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(OCO2)cc1)C)CCCc1ccncc1
• Canonical SMILES: O=C1N(CCCc2ccncc2)C(=O)C2(N1C)CCN(CC2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H28N4O4/c1-26-23(30)28(12-2-3-18-6-10-25-11-7-18)22(29)24(26)8-13-27(14-9-24)16-19-4-5-20-21(15-19)32-17-31-20/h4-7,10-11,15H,2-3,8-9,12-14,16-17H2,1H3
• InChIKey: KCGPAVVQYADXFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2H-1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-(2H-1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[3-(4-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.9010959
• LogD (pH = 7.4): 0.9879301
• Log P: 1.839822
• Molar Refractivity: 118.5216 cm^3
• Polarizability: 46.085304 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.37
• LOG S: -2.98
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 6