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

• ChemBase编号: 690910
• 分子式: C15H27N3O2
• 平均质量: 281.39378
• 单一同位素质量: 281.21032712
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CC)C)C)C(C)C
• Canonical SMILES: CCC(N1CCC2(CC1)N(C)C(=O)N(C2=O)C(C)C)C
• InChI: InChI=1S/C15H27N3O2/c1-6-12(4)17-9-7-15(8-10-17)13(19)18(11(2)3)14(20)16(15)5/h11-12H,6-10H2,1-5H3
• InChIKey: CLVWFUGBJSTTIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0668144
• LogD (pH = 7.4): -0.791179
• Log P: 1.3213733
• 摩尔折射率: 79.1892 cm^3
• 极化性: 30.849308 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.24
• LOG S: -1.74
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 1