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

• ChemBase编号: 824915
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(C(=O)OC)cc1)CC)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)C(=O)OC)C
• InChI: InChI=1S/C19H25N3O4/c1-4-22-18(25)20(2)17(24)19(22)9-11-21(12-10-19)13-14-5-7-15(8-6-14)16(23)26-3/h5-8H,4,9-13H2,1-3H3
• InChIKey: LJJTZDYDEJDXEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({1-ethyl-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({1-ethyl-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}methyl)benzoate
• 别名: methyl 4-[(1-ethyl-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-8-yl)methyl]benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4407192
• LogD (pH = 7.4): 0.32593864
• Log P: 1.336843
• 摩尔折射率: 97.7169 cm^3
• 极化性: 37.515938 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.58
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3