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

• ChemBase编号: 657927
• 分子式: C28H40N4O3
• 平均质量: 480.6422
• 单一同位素质量: 480.31004116
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCC1=C(CCCC1(C)C)C)CCc1ccccc1)CC(=O)N
• Canonical SMILES: NC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)CCC1=C(C)CCCC1(C)C)CCc1ccccc1
• InChI: InChI=1S/C28H40N4O3/c1-21-8-7-13-27(2,3)23(21)12-16-30-18-14-28(15-19-30)25(34)31(20-24(29)33)26(35)32(28)17-11-22-9-5-4-6-10-22/h4-6,9-10H,7-8,11-20H2,1-3H3,(H2,29,33)
• InChIKey: SGDRQHMPSSDDNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2,4-dioxo-1-(2-phenylethyl)-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-[2,4-dioxo-1-(2-phenylethyl)-8-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• 别名: 2-{2,4-dioxo-1-(2-phenylethyl)-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: 15.751903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5954486
• LogD (pH = 7.4): 0.47254857
• Log P: 2.8420062
• 摩尔折射率: 138.1835 cm^3
• 极化性: 53.56726 Å^3
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.71
• LOG S: -3.85
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 8