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

• ChemBase编号: 676092
• 分子式: C18H32N4O3
• 平均质量: 352.47168
• 单一同位素质量: 352.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CC)C)CCC(C)C)CC(=O)N
• Canonical SMILES: CCC(N1CCC2(CC1)N(CCC(C)C)C(=O)N(C2=O)CC(=O)N)C
• InChI: InChI=1S/C18H32N4O3/c1-5-14(4)20-10-7-18(8-11-20)16(24)21(12-15(19)23)17(25)22(18)9-6-13(2)3/h13-14H,5-12H2,1-4H3,(H2,19,23)
• InChIKey: SXANSSXYNOUCSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[8-(butan-2-yl)-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• IUPAC传统名: 2-[1-(3-methylbutyl)-2,4-dioxo-8-(sec-butyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• 别名: 2-[8-sec-butyl-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: 15.83008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5398893
• LogD (pH = 7.4): -1.2111527
• Log P: 0.82994914
• 摩尔折射率: 96.3508 cm^3
• 极化性: 37.60365 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: 1.72
• LOG S: -1.69
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 5