2-{1-ethyl-2,4-dioxo-8-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide

• ChemBase编号: 391873
• 分子式: C22H36N4O3
• 平均质量: 404.54624
• 单一同位素质量: 404.27874103
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCC1=C(CCCC1(C)C)C)CC)CC(=O)N
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)CCC1=C(C)CCCC1(C)C)CC(=O)N
• InChI: InChI=1S/C22H36N4O3/c1-5-26-20(29)25(15-18(23)27)19(28)22(26)10-13-24(14-11-22)12-8-17-16(2)7-6-9-21(17,3)4/h5-15H2,1-4H3,(H2,23,27)
• InChIKey: HBUHJALOKSNFQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-ethyl-2,4-dioxo-8-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: 2-{1-ethyl-2,4-dioxo-8-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• 别名: 2-{1-ethyl-2,4-dioxo-8-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-1,3,8-triazaspiro[4.5]dec-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.776177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.251775
• LogD (pH = 7.4): -1.183778
• Log P: 1.1856798
• 摩尔折射率: 113.5645 cm^3
• 极化性: 43.984802 Å^3
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -2.89
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 5