3-methyl-1-(2-methylpropyl)-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 419061
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCc1ccccc1)CC(C)C)C
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)CCc1ccccc1)C)C
• InChI: InChI=1S/C20H29N3O2/c1-16(2)15-23-19(25)21(3)18(24)20(23)10-13-22(14-11-20)12-9-17-7-5-4-6-8-17/h4-8,16H,9-15H2,1-3H3
• InChIKey: MBIYEGZLMFRNFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-methylpropyl)-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-methyl-1-(2-methylpropyl)-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-3-methyl-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7440148
• LogD (pH = 7.4): 0.7933436
• Log P: 2.5095224
• 摩尔折射率: 99.4422 cm^3
• 极化性: 38.518295 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.94
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4