methyl 2-[8-(2H-1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate

• ChemBase编号: 652716
• 分子式: C26H29N3O6
• 平均质量: 479.52496
• 单一同位素质量: 479.20563566
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(OCO2)cc1)CCc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc2c(c1)OCO2)CCc1ccccc1
• InChI: InChI=1S/C26H29N3O6/c1-33-23(30)17-28-24(31)26(29(25(28)32)12-9-19-5-3-2-4-6-19)10-13-27(14-11-26)16-20-7-8-21-22(15-20)35-18-34-21/h2-8,15H,9-14,16-18H2,1H3
• InChIKey: TYFBPMRBLMMULI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[8-(2H-1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• IUPAC传统名: methyl 2-[8-(2H-1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• 别名: methyl [8-(1,3-benzodioxol-5-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): -0.36432385
• LogD (pH = 7.4): 1.4093341
• Log P: 2.2368033
• 摩尔折射率: 126.9312 cm^3
• 极化性: 49.614098 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: 2.94
• LOG S: -3.2
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 7