3-methyl-8-(3-methyl-2-phenylbutanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 424493
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C(c1ccccc1)C(C)C)CC2)C
• Canonical SMILES: CC(C(C(=O)N1CCC2(CC1)CN(C(=O)O2)C)c1ccccc1)C
• InChI: InChI=1S/C19H26N2O3/c1-14(2)16(15-7-5-4-6-8-15)17(22)21-11-9-19(10-12-21)13-20(3)18(23)24-19/h4-8,14,16H,9-13H2,1-3H3
• InChIKey: VDZJQUGQGMFBTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-(3-methyl-2-phenylbutanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-(3-methyl-2-phenylbutanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-(3-methyl-2-phenylbutanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.151213
• LogD (pH = 7.4): 2.151213
• Log P: 2.151213
• 摩尔折射率: 91.9718 cm^3
• 极化性: 35.92181 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.09
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3