8-(1-hydroxypropan-2-yl)-1-methyl-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 706477
• 分子式: C14H25N3O3
• 平均质量: 283.3666
• 单一同位素质量: 283.18959168
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CO)C)C)C(C)C
• Canonical SMILES: OCC(N1CCC2(CC1)N(C)C(=O)N(C2=O)C(C)C)C
• InChI: InChI=1S/C14H25N3O3/c1-10(2)17-12(19)14(15(4)13(17)20)5-7-16(8-6-14)11(3)9-18/h10-11,18H,5-9H2,1-4H3
• InChIKey: LXTRPNNUBPBCHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-hydroxypropan-2-yl)-1-methyl-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1-hydroxypropan-2-yl)-3-isopropyl-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-hydroxy-1-methylethyl)-3-isopropyl-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 15.121561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.347068
• LogD (pH = 7.4): -1.6783617
• Log P: -0.24805906
• 摩尔折射率: 76.2089 cm^3
• 极化性: 29.657967 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.52
• LOG S: -1.48
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2