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

• ChemBase编号: 739529
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)C)CCc1ccccc1)CC(=O)N
• Canonical SMILES: CC(CN1CCC2(CC1)C(=O)N(C(=O)N2CCc1ccccc1)CC(=O)N)C
• InChI: InChI=1S/C21H30N4O3/c1-16(2)14-23-12-9-21(10-13-23)19(27)24(15-18(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: CALZNHBSCAWRCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.751903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.206151
• LogD (pH = 7.4): -0.9259075
• Log P: 1.1805631
• 摩尔折射率: 107.349 cm^3
• 极化性: 41.655785 Å^3
• 极化表面积: 86.95 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.28
• 极化表面积: 86.95 Å^2