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

• ChemBase ID: 547625
• Molecular Formular: C22H32N4O4
• Molecular Mass: 416.51388
• Monoisotopic Mass: 416.24235552
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(C(=O)OC)cc1)CC)CCN(C)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)C(=O)OC)CCN(C)C
• InChI: InChI=1S/C22H32N4O4/c1-5-26-21(29)25(15-14-23(2)3)20(28)22(26)10-12-24(13-11-22)16-17-6-8-18(9-7-17)19(27)30-4/h6-9H,5,10-16H2,1-4H3
• InChIKey: QJVMHWFCUUBOSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.315879
• LogD (pH = 7.4): -0.802004
• Log P: 1.3554875
• Molar Refractivity: 115.736 cm^3
• Polarizability: 44.55437 Å^3
• Polar Surface Area: 73.4 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: 1.93
• LOG S: -1.68
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 5