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

• ChemBase编号: 517385
• 分子式: C21H30N4O4
• 平均质量: 402.4873
• 单一同位素质量: 402.22670546
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(COC)C)CCc1ccccc1)CC(=O)N
• Canonical SMILES: COCC(N1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)CC(=O)N)C
• InChI: InChI=1S/C21H30N4O4/c1-16(15-29-2)23-12-9-21(10-13-23)19(27)24(14-18(22)26)20(28)25(21)11-8-17-6-4-3-5-7-17/h3-7,16H,8-15H2,1-2H3,(H2,22,26)
• InChIKey: YTBLAHRGYBTMHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[8-(1-methoxypropan-2-yl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• IUPAC传统名: 2-[8-(1-methoxypropan-2-yl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• 别名: 2-[8-(2-methoxy-1-methylethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]dec-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.683194
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8132193
• LogD (pH = 7.4): -1.1567197
• Log P: 0.30585948
• 摩尔折射率: 109.0671 cm^3
• 极化性: 42.36744 Å^3
• 极化表面积: 96.18 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: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -1.74
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 7