methyl 2-[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate

• ChemBase编号: 324185
• 分子式: C27H31N3O6
• 平均质量: 493.55154
• 单一同位素质量: 493.22128573
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(OCCO2)cc1)CCc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc2c(c1)OCCO2)CCc1ccccc1
• InChI: InChI=1S/C27H31N3O6/c1-34-24(31)19-29-25(32)27(30(26(29)33)12-9-20-5-3-2-4-6-20)10-13-28(14-11-27)18-21-7-8-22-23(17-21)36-16-15-35-22/h2-8,17H,9-16,18-19H2,1H3
• InChIKey: RFANJEXQTUCLQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• IUPAC传统名: methyl 2-[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• 别名: methyl [8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5036312
• LogD (pH = 7.4): 1.270484
• Log P: 2.1267023
• 摩尔折射率: 132.1217 cm^3
• 极化性: 51.45219 Å^3
• 极化表面积: 88.62 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: 7
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.91
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 7