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

• ChemBase编号: 373303
• 分子式: C23H27N3O4S
• 平均质量: 441.54318
• 单一同位素质量: 441.17222736
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1sccc1)CC2)CCc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccs1)CCc1ccccc1
• InChI: InChI=1S/C23H27N3O4S/c1-30-20(27)17-25-21(28)23(10-13-24(14-11-23)16-19-8-5-15-31-19)26(22(25)29)12-9-18-6-3-2-4-7-18/h2-8,15H,9-14,16-17H2,1H3
• InChIKey: UFIPTVYDOOFBNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2,4-dioxo-1-(2-phenylethyl)-8-(thiophen-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-(thiophen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• 别名: methyl [2,4-dioxo-1-(2-phenylethyl)-8-(2-thienylmethyl)-1,3,8-triazaspiro[4.5]dec-3-yl]acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.51362777
• LogD (pH = 7.4): 1.1853019
• Log P: 2.526451
• 摩尔折射率: 118.0542 cm^3
• 极化性: 45.796867 Å^3
• 极化表面积: 70.16 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: 5
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.94
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7