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

• ChemBase编号: 655514
• 分子式: C22H26N4O3S
• 平均质量: 426.53184
• 单一同位素质量: 426.17256171
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cscc1)CC2)CCc1ccccc1)CC(=O)N
• Canonical SMILES: NC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cscc1)CCc1ccccc1
• InChI: InChI=1S/C22H26N4O3S/c23-19(27)15-25-20(28)22(8-11-24(12-9-22)14-18-7-13-30-16-18)26(21(25)29)10-6-17-4-2-1-3-5-17/h1-5,7,13,16H,6,8-12,14-15H2,(H2,23,27)
• InChIKey: PMVPPUNWEKHDBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.739875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4364941
• LogD (pH = 7.4): 0.31426919
• Log P: 1.441175
• 摩尔折射率: 115.3232 cm^3
• 极化性: 44.39078 Å^3
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.16
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 7