3-[2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 543602
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CC(=O)N1c2c(OCC1)cccc2
• Canonical SMILES: O=C1NC2(C(=O)N1CC(=O)N1CCOc3c1cccc3)CCNCC2
• InChI: InChI=1S/C17H20N4O4/c22-14(20-9-10-25-13-4-2-1-3-12(13)20)11-21-15(23)17(19-16(21)24)5-7-18-8-6-17/h1-4,18H,5-11H2,(H,19,24)
• InChIKey: UNUBTGWLZCKLGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(2,3-dihydro-4H-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.157136
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.126802
• LogD (pH = 7.4): -3.4292858
• Log P: -1.2417241
• 摩尔折射率: 88.111 cm^3
• 极化性: 34.291725 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.69
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 2