methyl 2-{1-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetate

• ChemBase编号: 332590
• 分子式: C27H33N3O5
• 平均质量: 479.56802
• 单一同位素质量: 479.24202117
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCc1ccccc1)CCc1ccc(cc1)OC)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)CCc1ccccc1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C27H33N3O5/c1-34-23-10-8-22(9-11-23)13-17-30-26(33)29(20-24(31)35-2)25(32)27(30)14-18-28(19-15-27)16-12-21-6-4-3-5-7-21/h3-11H,12-20H2,1-2H3
• InChIKey: YZTCBVPHHCJPFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5089774
• LogD (pH = 7.4): 1.0283811
• Log P: 2.7445598
• 摩尔折射率: 132.3825 cm^3
• 极化性: 51.40606 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.15
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 8