2-(4-methoxyphenoxymethyl)-N,N-dimethyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide

• ChemBase编号: 757490
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: C12(N=C(NC1=O)COc1ccc(cc1)OC)CCN(C(=O)N(C)C)CC2
• Canonical SMILES: COc1ccc(cc1)OCC1=NC2(C(=O)N1)CCN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C18H24N4O4/c1-21(2)17(24)22-10-8-18(9-11-22)16(23)19-15(20-18)12-26-14-6-4-13(25-3)5-7-14/h4-7H,8-12H2,1-3H3,(H,19,20,23)
• InChIKey: MLQVJTKRGRYOMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenoxymethyl)-N,N-dimethyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide
• IUPAC传统名: 2-(4-methoxyphenoxymethyl)-N,N-dimethyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide
• 别名: 2-[(4-methoxyphenoxy)methyl]-N,N-dimethyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide

理论计算性质

JChem

• Acid pKa: 12.9451065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15028611
• LogD (pH = 7.4): -0.14914261
• Log P: -0.1491269
• 摩尔折射率: 95.084 cm^3
• 极化性: 36.66025 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.9
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 4