2-[8-(2,2-dimethylpropyl)-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

• ChemBase编号: 527076
• 分子式: C19H34N4O3
• 平均质量: 366.49826
• 单一同位素质量: 366.26309097
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)(C)C)CCC(C)C)CC(=O)N
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)CC(C)(C)C)CC(=O)N)C
• InChI: InChI=1S/C19H34N4O3/c1-14(2)6-9-23-17(26)22(12-15(20)24)16(25)19(23)7-10-21(11-8-19)13-18(3,4)5/h14H,6-13H2,1-5H3,(H2,20,24)
• InChIKey: YZORRFXDWIOHIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[8-(2,2-dimethylpropyl)-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• IUPAC传统名: 2-[8-(2,2-dimethylpropyl)-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• 别名: 2-[8-(2,2-dimethylpropyl)-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.905063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.195339
• LogD (pH = 7.4): -0.82176954
• Log P: 1.1563478
• 摩尔折射率: 100.8017 cm^3
• 极化性: 39.439632 Å^3
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -1.96
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 6