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

• ChemBase编号: 317782
• 分子式: C24H28N4O4
• 平均质量: 436.50352
• 单一同位素质量: 436.2110554
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ncccc1)CCc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C24H28N4O4/c1-32-21(29)18-27-22(30)24(28(23(27)31)14-10-19-7-3-2-4-8-19)11-15-26(16-12-24)17-20-9-5-6-13-25-20/h2-9,13H,10-12,14-18H2,1H3
• InChIKey: LWOTYDNGRBMJOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2,4-dioxo-1-(2-phenylethyl)-8-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• IUPAC传统名: methyl 2-[2,4-dioxo-1-(2-phenylethyl)-8-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• 别名: methyl [2,4-dioxo-1-(2-phenylethyl)-8-(2-pyridinylmethyl)-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): -0.4455395
• LogD (pH = 7.4): 1.1613091
• Log P: 1.4773692
• 摩尔折射率: 118.4852 cm^3
• 极化性: 46.22792 Å^3
• 极化表面积: 83.05 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: 6
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.25
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 7