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

• ChemBase编号: 456063
• 分子式: C21H28N4O3S
• 平均质量: 416.53702
• 单一同位素质量: 416.18821178
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CCc1ccccc1)CC(=O)N
• Canonical SMILES: NC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CCc1ccccc1
• InChI: InChI=1S/C21H28N4O3S/c22-18(26)14-24-19(27)21(8-11-23(12-9-21)17-7-13-29-15-17)25(20(24)28)10-6-16-4-2-1-3-5-16/h1-5,17H,6-15H2,(H2,22,26)
• InChIKey: OLTKMVSYGOJAFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2,4-dioxo-1-(2-phenylethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• IUPAC传统名: 2-[2,4-dioxo-1-(2-phenylethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• 别名: 2-[2,4-dioxo-1-(2-phenylethyl)-8-(tetrahydro-3-thienyl)-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): -2.6566148
• LogD (pH = 7.4): -1.0919341
• Log P: 0.573053
• 摩尔折射率: 113.3465 cm^3
• 极化性: 43.99856 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: 0.78
• LOG S: -2.6
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 6