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

• ChemBase ID: 762052
• Molecular Formular: C26H32N4O4
• Molecular Mass: 464.55668
• Monoisotopic Mass: 464.24235552
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(C(=O)OC)cc1)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)C(=O)OC)CCCc1cccnc1
• InChI: InChI=1S/C26H32N4O4/c1-3-30-25(33)29(15-5-7-20-6-4-14-27-18-20)24(32)26(30)12-16-28(17-13-26)19-21-8-10-22(11-9-21)23(31)34-2/h4,6,8-11,14,18H,3,5,7,12-13,15-17,19H2,1-2H3
• InChIKey: CMZZNRCXIKMSAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({1-ethyl-2,4-dioxo-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decan-8-yl}methyl)benzoate
• IUPAC Traditional name: methyl 4-({1-ethyl-2,4-dioxo-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decan-8-yl}methyl)benzoate
• Synonyms: methyl 4-({1-ethyl-2,4-dioxo-3-[3-(3-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): -0.29314387
• LogD (pH = 7.4): 1.5646381
• Log P: 2.5768735
• Molar Refractivity: 129.5286 cm^3
• Polarizability: 49.873524 Å^3
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.3
• LOG S: -4.44
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 7