1-(4-methoxyphenyl)-4-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}butane-1,4-dione

• ChemBase编号: 330888
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C12(C(=O)NCCN1)CCN(C(=O)CCC(=O)c1ccc(cc1)OC)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C19H25N3O4/c1-26-15-4-2-14(3-5-15)16(23)6-7-17(24)22-12-8-19(9-13-22)18(25)20-10-11-21-19/h2-5,21H,6-13H2,1H3,(H,20,25)
• InChIKey: SKHHVEGRHKIZLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}butane-1,4-dione
• IUPAC传统名: 1-(4-methoxyphenyl)-4-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}butane-1,4-dione
• 别名: 9-[4-(4-methoxyphenyl)-4-oxobutanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.914844
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.163018
• LogD (pH = 7.4): -0.74123394
• Log P: -0.5664085
• 摩尔折射率: 96.4636 cm^3
• 极化性: 37.511677 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 0.18
• LOG S: -3.28
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5