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

• ChemBase编号: 329968
• 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)Cc1ccncc1)CCc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccncc1)CCc1ccccc1
• InChI: InChI=1S/C24H28N4O4/c1-32-21(29)18-27-22(30)24(28(23(27)31)14-9-19-5-3-2-4-6-19)10-15-26(16-11-24)17-20-7-12-25-13-8-20/h2-8,12-13H,9-11,14-18H2,1H3
• InChIKey: HMMZNLWKBNCDGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2,4-dioxo-1-(2-phenylethyl)-8-(pyridin-4-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-4-ylmethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• 别名: methyl [2,4-dioxo-1-(2-phenylethyl)-8-(4-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): -1.3123249
• LogD (pH = 7.4): 0.46265072
• Log P: 1.3958973
• 摩尔折射率: 119.0074 cm^3
• 极化性: 46.226845 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: -3.01
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 7