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

• ChemBase编号: 513906
• 分子式: C19H28N4O3S
• 平均质量: 392.51562
• 单一同位素质量: 392.18821178
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)CCC(C)C)CC(=O)NCc1sccc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCNCC2)CC(=O)NCc1cccs1)C
• InChI: InChI=1S/C19H28N4O3S/c1-14(2)5-10-23-18(26)22(17(25)19(23)6-8-20-9-7-19)13-16(24)21-12-15-4-3-11-27-15/h3-4,11,14,20H,5-10,12-13H2,1-2H3,(H,21,24)
• InChIKey: SXOXNWPMDQDQIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.272227
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2072885
• LogD (pH = 7.4): -1.5095624
• Log P: 1.0120263
• 摩尔折射率: 103.7639 cm^3
• 极化性: 40.349976 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 1.67
• LOG S: -3.49
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7