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

• ChemBase编号: 544788
• 分子式: C16H29N3O3
• 平均质量: 311.41976
• 单一同位素质量: 311.2208918
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(COC)C)C)CC(C)C
• Canonical SMILES: COCC(N1CCC2(CC1)N(C)C(=O)N(C2=O)CC(C)C)C
• InChI: InChI=1S/C16H29N3O3/c1-12(2)10-19-14(20)16(17(4)15(19)21)6-8-18(9-7-16)13(3)11-22-5/h12-13H,6-11H2,1-5H3
• InChIKey: NJMUKWAXQACTBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-methoxypropan-2-yl)-1-methyl-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1-methoxypropan-2-yl)-1-methyl-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-8-(2-methoxy-1-methylethyl)-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2889826
• LogD (pH = 7.4): -0.6572406
• Log P: 0.86598766
• 摩尔折射率: 85.5369 cm^3
• 极化性: 33.397778 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 0.85
• LOG S: -1.27
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3