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

• ChemBase编号: 578163
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cscc1)CC2)CC)CC(=O)N
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cscc1)CC(=O)N
• InChI: InChI=1S/C16H22N4O3S/c1-2-20-15(23)19(10-13(17)21)14(22)16(20)4-6-18(7-5-16)9-12-3-8-24-11-12/h3,8,11H,2,4-7,9-10H2,1H3,(H2,17,21)
• InChIKey: CDGAZFNAKILUKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.761384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0928206
• LogD (pH = 7.4): -1.3420575
• Log P: -0.21515134
• 摩尔折射率: 90.7042 cm^3
• 极化性: 34.854492 Å^3
• 极化表面积: 86.95 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: 0.33
• LOG S: -1.49
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 4