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

• ChemBase编号: 526876
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccncc1)CCC(C)C)CC(=O)N
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccncc1)CC(=O)N)C
• InChI: InChI=1S/C20H29N5O3/c1-15(2)5-10-25-19(28)24(14-17(21)26)18(27)20(25)6-11-23(12-7-20)13-16-3-8-22-9-4-16/h3-4,8-9,15H,5-7,10-14H2,1-2H3,(H2,21,26)
• InChIKey: QKACWTCJSMIKLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.90312
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.667378
• LogD (pH = 7.4): -0.8924023
• Log P: 0.040844437
• 摩尔折射率: 105.1151 cm^3
• 极化性: 40.77285 Å^3
• 极化表面积: 99.84 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: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -1.84
• 极化表面积: 99.84 Å^2
• 可自由旋转的化学键: 6