methyl 2-({2-[(3-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}amino)acetate

• ChemBase ID: 645541
• Molecular Formular: C20H27N3O5
• Molecular Mass: 389.44548
• Monoisotopic Mass: 389.19507098
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)NCC(=O)OC)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COC(=O)CNC(=O)N1CCC2(CC1)CN(C(=O)C2)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H27N3O5/c1-27-16-5-3-4-15(10-16)13-23-14-20(11-17(23)24)6-8-22(9-7-20)19(26)21-12-18(25)28-2/h3-5,10H,6-9,11-14H2,1-2H3,(H,21,26)
• InChIKey: UWYWLVUSJFRXAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({2-[(3-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}amino)acetate
• IUPAC Traditional name: methyl 2-{2-[(3-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonylamino}acetate
• Synonyms: methyl N-{[2-(3-methoxybenzyl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]carbonyl}glycinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.607388
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.06215197
• LogD (pH = 7.4): -0.062151797
• Log P: -0.06215177
• Molar Refractivity: 102.3233 cm^3
• Polarizability: 39.707394 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.43
• LOG S: -3.26
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 6