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

• ChemBase编号: 483224
• 分子式: C22H26N4O4S
• 平均质量: 442.53124
• 单一同位素质量: 442.16747633
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nccs1)CC2)CCc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1nccs1)CCc1ccccc1
• InChI: InChI=1S/C22H26N4O4S/c1-30-19(27)16-25-20(28)22(8-12-24(13-9-22)15-18-23-10-14-31-18)26(21(25)29)11-7-17-5-3-2-4-6-17/h2-6,10,14H,7-9,11-13,15-16H2,1H3
• InChIKey: FTHANWUDQTYGDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2,4-dioxo-1-(2-phenylethyl)-8-(1,3-thiazol-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-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• 别名: methyl [2,4-dioxo-1-(2-phenylethyl)-8-(1,3-thiazol-2-ylmethyl)-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): -0.32923552
• LogD (pH = 7.4): 1.1437783
• Log P: 1.345529
• 摩尔折射率: 115.6997 cm^3
• 极化性: 44.949158 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: 1.72
• LOG S: -3.52
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 7