methyl 4-({1-methyl-2,4-dioxo-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decan-8-yl}methyl)benzoate

• ChemBase ID: 432250
• Molecular Formular: C25H30N4O4
• Molecular Mass: 450.5301
• Monoisotopic Mass: 450.22670546
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(C(=O)OC)cc1)C)CCCc1ccncc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC2(CC1)N(C)C(=O)N(C2=O)CCCc1ccncc1
• InChI: InChI=1S/C25H30N4O4/c1-27-24(32)29(15-3-4-19-9-13-26-14-10-19)23(31)25(27)11-16-28(17-12-25)18-20-5-7-21(8-6-20)22(30)33-2/h5-10,13-14H,3-4,11-12,15-18H2,1-2H3
• InChIKey: DGHSVAFCBAFDHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({1-methyl-2,4-dioxo-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decan-8-yl}methyl)benzoate
• IUPAC Traditional name: methyl 4-({1-methyl-2,4-dioxo-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decan-8-yl}methyl)benzoate
• Synonyms: methyl 4-({1-methyl-2,4-dioxo-3-[3-(4-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]dec-8-yl}methyl)benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7086378
• LogD (pH = 7.4): 1.1686181
• Log P: 2.2200656
• Molar Refractivity: 124.78 cm^3
• Polarizability: 48.03483 Å^3
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.77
• LOG S: -4.17
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 7