8-(2,3-dihydro-1-benzothiophene-2-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 565824
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: N1C(=O)N(C2(C1=O)CCN(C(=O)C1Sc3c(C1)cccc3)CC2)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)C(=O)C1Cc2c(S1)cccc2
• InChI: InChI=1S/C18H21N3O3S/c1-2-21-17(24)19-16(23)18(21)7-9-20(10-8-18)15(22)14-11-12-5-3-4-6-13(12)25-14/h3-6,14H,2,7-11H2,1H3,(H,19,23,24)
• InChIKey: VESMOCKIOPQKLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1-benzothiophene-2-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,3-dihydro-1-benzothiophene-2-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-dihydro-1-benzothien-2-ylcarbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.453819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.85540926
• LogD (pH = 7.4): 0.8550349
• Log P: 0.85541403
• 摩尔折射率: 95.9138 cm^3
• 极化性: 36.944576 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.39
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2