methyl 2-[8-(2,2-dimethylpropyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate

• ChemBase编号: 748003
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)(C)C)CCc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)CC(C)(C)C)CCc1ccccc1
• InChI: InChI=1S/C23H33N3O4/c1-22(2,3)17-24-14-11-23(12-15-24)20(28)25(16-19(27)30-4)21(29)26(23)13-10-18-8-6-5-7-9-18/h5-9H,10-17H2,1-4H3
• InChIKey: DWQKSXUIUQWHPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.840286
• LogD (pH = 7.4): 0.53328335
• Log P: 2.5114007
• 摩尔折射率: 114.694 cm^3
• 极化性: 44.895695 Å^3
• 极化表面积: 70.16 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: 0
• Log P: 3.27
• LOG S: -3.53
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7