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

• ChemBase编号: 818793
• 分子式: C22H30N4O3S
• 平均质量: 430.5636
• 单一同位素质量: 430.20386184
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSCC1)CCc1ccccc1)CC(=O)N
• Canonical SMILES: NC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)C1CCSCC1)CCc1ccccc1
• InChI: InChI=1S/C22H30N4O3S/c23-19(27)16-25-20(28)22(9-12-24(13-10-22)18-7-14-30-15-8-18)26(21(25)29)11-6-17-4-2-1-3-5-17/h1-5,18H,6-16H2,(H2,23,27)
• InChIKey: ZIHWIQBNDDREPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2,4-dioxo-1-(2-phenylethyl)-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• IUPAC传统名: 2-[2,4-dioxo-1-(2-phenylethyl)-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• 别名: 2-[2,4-dioxo-1-(2-phenylethyl)-8-(tetrahydro-2H-thiopyran-4-yl)-1,3,8-triazaspiro[4.5]dec-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.683195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6152308
• LogD (pH = 7.4): -1.3941747
• Log P: 0.78892016
• 摩尔折射率: 118.0579 cm^3
• 极化性: 45.835487 Å^3
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.92
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 6