8-(1-ethyl-6-oxopiperidine-3-carbonyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 338432
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: C12(N=C(NC1=O)CCC(C)C)CCN(C(=O)C1CN(C(=O)CC1)CC)CC2
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)N1CCC2(CC1)N=C(NC2=O)CCC(C)C
• InChI: InChI=1S/C20H32N4O3/c1-4-23-13-15(6-8-17(23)25)18(26)24-11-9-20(10-12-24)19(27)21-16(22-20)7-5-14(2)3/h14-15H,4-13H2,1-3H3,(H,21,22,27)
• InChIKey: IGKCZISPOUIGCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-ethyl-6-oxopiperidine-3-carbonyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 8-(1-ethyl-6-oxopiperidine-3-carbonyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 8-[(1-ethyl-6-oxopiperidin-3-yl)carbonyl]-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.216352
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28952795
• LogD (pH = 7.4): 0.3018081
• Log P: 0.30196753
• 摩尔折射率: 102.5125 cm^3
• 极化性: 39.765903 Å^3
• 极化表面积: 82.08 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: 1
• Log P: -1.07
• LOG S: -2.34
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 5