propyl 2-[(4-methoxyphenyl)methyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate

• ChemBase编号: 491683
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1=C(NC(=O)C21CCN(C(=O)OCCC)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: CCCOC(=O)N1CCC2(CC1)N=C(NC2=O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C19H25N3O4/c1-3-12-26-18(24)22-10-8-19(9-11-22)17(23)20-16(21-19)13-14-4-6-15(25-2)7-5-14/h4-7H,3,8-13H2,1-2H3,(H,20,21,23)
• InChIKey: ICKUETDJZABSHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 2-[(4-methoxyphenyl)methyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
• IUPAC传统名: propyl 2-[(4-methoxyphenyl)methyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
• 别名: propyl 2-(4-methoxybenzyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate

理论计算性质

JChem

• Acid pKa: 13.172473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5466745
• LogD (pH = 7.4): 1.5530418
• Log P: 1.5531242
• 摩尔折射率: 96.2699 cm^3
• 极化性: 37.355446 Å^3
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.24
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 6